{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T06:51:29Z","timestamp":1791269489370,"version":"4.1.0"},"reference-count":67,"publisher":"Springer Science and Business Media LLC","issue":"5","license":[{"start":{"date-parts":[[2025,7,1]],"date-time":"2025-07-01T00:00:00Z","timestamp":1751328000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,7,1]],"date-time":"2025-07-01T00:00:00Z","timestamp":1751328000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Mol Divers"],"DOI":"10.1007\/s11030-025-11276-6","type":"journal-article","created":{"date-parts":[[2025,7,1]],"date-time":"2025-07-01T00:28:06Z","timestamp":1751329686000},"page":"6903-6927","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Synthesis, molecular docking, molecular dynamic simulation and biological evaluation of novel 3,4-dihydropyridine derivatives as potent antituberculosis agents"],"prefix":"10.1007","volume":"30","author":[{"given":"Riya","family":"Khandelwal","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mahesh","family":"Vasava","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vijay","family":"Kevlani","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chintan","family":"Parmar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Apurva","family":"Prajapati","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hitesh","family":"Patel","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paresh","family":"Patel","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,7,1]]},"reference":[{"key":"11276_CR1","unstructured":"World Health Organization (2023) 13 critical interventions that support countries to address antimicrobial resistance in human health. https:\/\/www.who.int\/news\/item\/19-10-2023-13-critical-interventions-that-support-countries-to-address-antimicrobial-resistance-in-human-health"},{"key":"11276_CR2","unstructured":"World Health Organization (2023) WHO outlines 40 research priorities on antimicrobial resistance. https:\/\/www.who.int\/news\/item\/22-06-2023-who-outlines-40-research-priorities-on-antimicrobial-resistance"},{"key":"11276_CR3","unstructured":"World Health Organization (2023) Control antibiotic misuse or the drugs won\u2019t work, warn WHO experts. https:\/\/www.who.int\/europe\/news-room\/23-11-2023-control-antibiotic-misuse-or-the-drugs-won-t-work--warn-who-experts"},{"key":"11276_CR4","unstructured":"The Guardian (2025) Lack of access to antibiotics is driving spread of superbugs, finds research. https:\/\/www.theguardian.com\/global-development\/2025\/apr\/30\/access-antibiotics-superbugs-research-drug-resistant-infections"},{"key":"11276_CR5","unstructured":"Vox (2024) Antibiotics are failing. The US has a plan to launch a research renaissance. https:\/\/www.vox.com\/future-perfect\/365053\/antibiotics-resistance-bacteria-pasteur-act-big-phrama"},{"key":"11276_CR6","unstructured":"National Institutes of Health (2023) Designing a new antibiotic to combat drug resistance. https:\/\/www.nih.gov\/news-events\/nih-research-matters\/designing-new-antibiotic-combat-drug-resistance"},{"key":"11276_CR7","doi-asserted-by":"publisher","DOI":"10.1016\/j.pharmthera.2023.108550","volume":"252","author":"J Feng","year":"2023","unstructured":"Feng J, Zheng Y, Ma W, Ihsan A, Hao H, Cheng G, Wang X (2023) Multitarget antibacterial drugs: an effective strategy to combat bacterial resistance. Pharmacol Ther 252:108550. https:\/\/doi.org\/10.1016\/j.pharmthera.2023.108550","journal-title":"Pharmacol Ther"},{"issue":"11","key":"11276_CR8","doi-asserted-by":"publisher","first-page":"2619","DOI":"10.3390\/pharmaceutics15112619","volume":"15","author":"H Komura","year":"2023","unstructured":"Komura H, Watanabe R, Mizuguchi K (2023) The trends and future prospective of in silico models from the viewpoint of ADME evaluation in drug discovery. Pharmaceutics 15(11):2619. https:\/\/doi.org\/10.3390\/pharmaceutics15112619","journal-title":"Pharmaceutics"},{"key":"11276_CR9","unstructured":"D\u00edaz-Cruz M et al (2024) In silico technologies leading the future of drug development breakthroughs. DIA Global Forum"},{"key":"11276_CR10","doi-asserted-by":"publisher","first-page":"1363","DOI":"10.1039\/C5OB02245B","volume":"14","author":"F Xiong","year":"2016","unstructured":"Xiong F, Wang H, Yan L, Han S, Tao Y, Wu Y, Chen F (2016) Stereocontrolled synthesis of rosuvastatin calcium via iodine chloride-induced intramolecular cyclization. Org Biomol Chem 14:1363\u20131369. https:\/\/doi.org\/10.1039\/C5OB02245B","journal-title":"Org Biomol Chem"},{"key":"11276_CR11","doi-asserted-by":"publisher","first-page":"838","DOI":"10.1039\/C5NJ02444G","volume":"40","author":"SD Guggilapu","year":"2016","unstructured":"Guggilapu SD, Prajapti SK, Nagarsenkar A, Lalita G, Vegi GMN, Babu BN (2016) MoO2Cl2 catalyzed efficient synthesis of functionalized 3, 4-dihydropyrimidin-2 (1 H)-ones\/thiones and polyhydroquinolines: recyclability, fluorescence and biological studies. New J Chem 40:838\u2013843. https:\/\/doi.org\/10.1039\/C5NJ02444G","journal-title":"New J Chem"},{"key":"11276_CR12","doi-asserted-by":"publisher","first-page":"130","DOI":"10.1016\/j.molstruc.2017.04.054","volume":"1142","author":"I Essid","year":"2017","unstructured":"Essid I, Lahbib K, Kaminsky W, Nasr CB, Touil S (2017) 5-phosphonato-3, 4-dihydropyrimidin-2 (1H)-ones: Zinc triflate-catalyzed one-pot multi-component synthesis, X-ray crystal structure and anti-inflammatory activity. J Mol Struct 1142:130\u2013138. https:\/\/doi.org\/10.1016\/j.molstruc.2017.04.054","journal-title":"J Mol Struct"},{"key":"11276_CR13","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2023.115163","volume":"259","author":"K Ahmed","year":"2023","unstructured":"Ahmed K, Choudhary MI, Saleem RSZ (2023) Heterocyclic pyrimidine derivatives as promising antibacterial agents. Eur J Med Chem 259:115701. https:\/\/doi.org\/10.1016\/j.ejmech.2023.115163","journal-title":"Eur J Med Chem"},{"key":"11276_CR14","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2024.138597","volume":"1312","author":"H Parsajam","year":"2024","unstructured":"Parsajam H, Dilmaghani KA, Zonouz AM (2024) Synthesis, in-vitro and molecular docking studies of 3, 4-dihydropyrmidine-2-(1H) one-based Calix [4] arenes as antimicrobial agent and kinase inhibitor. J Mol Struc 1312:138597. https:\/\/doi.org\/10.1016\/j.molstruc.2024.138597","journal-title":"J Mol Struc"},{"issue":"1","key":"11276_CR15","doi-asserted-by":"publisher","DOI":"10.1002\/ardp.202400795","volume":"358","author":"AE Evren","year":"2025","unstructured":"Evren AE, Nuha D, Dawbaa S, Kay\u0131\u015f U, G\u00fcl \u00dcD, Yurtta\u015f L (2025) Synthesis of new dihydropyrimidine derivatives and investigation of their antimicrobial and DNA gyrase inhibitory activities. Arch Pharm 358(1):e2400795. https:\/\/doi.org\/10.1002\/ardp.202400795","journal-title":"Arch Pharm"},{"key":"11276_CR16","doi-asserted-by":"publisher","first-page":"84943","DOI":"10.1039\/C6RA14596E","volume":"6","author":"M Matias","year":"2016","unstructured":"Matias M, Campos G, Santos AO, Falc\u00e3o A, Silvestre S, Alves G (2016) Potential antitumoral 3, 4-dihydropyrimidin-2-(1 H)-ones: Synthesis, in vitro biological evaluation and QSAR studies. RSC Adv 6:84943\u201384958. https:\/\/doi.org\/10.1039\/C6RA14596E","journal-title":"RSC Adv"},{"key":"11276_CR17","doi-asserted-by":"publisher","first-page":"1387923","DOI":"10.3389\/fchem.2024.1387923","volume":"12","author":"LH Al-Wahaibi","year":"2024","unstructured":"Al-Wahaibi LH, Elshamsy AM, Ali TF, Youssif BG, Br\u00e4se S, Abdel-Aziz M, El-Koussi NA (2024) Design and synthesis of new dihydropyrimidine\/sulphonamide hybrids as promising anti-inflammatory agents via dual mPGES-1\/5-LOX inhibition. Front Chem 12:1387923. https:\/\/doi.org\/10.3389\/fchem.2024.1387923","journal-title":"Front Chem"},{"issue":"3","key":"11276_CR18","doi-asserted-by":"publisher","first-page":"1023","DOI":"10.1002\/jhet.3822","volume":"57","author":"S Safari","year":"2020","unstructured":"Safari S, Ghavimi R, Razzaghi-Asl N, Sepehri S (2020) Synthesis, biological evaluation and molecular docking study of dihydropyrimidine derivatives as potential anticancer agents. J Heterocycl Chem 57(3):1023\u20131033. https:\/\/doi.org\/10.1002\/jhet.3822","journal-title":"J Heterocycl Chem"},{"issue":"1","key":"11276_CR19","doi-asserted-by":"publisher","DOI":"10.1002\/cbdv.202402170","volume":"22","author":"S Faeze Mortazavi","year":"2025","unstructured":"Faeze Mortazavi S, Ebadi A, Navid Mohammadian M, Mojaddami A, Toolabi M (2025) Synthesis of novel 3, 4-dihydropyrimidine derivatives, cytotoxic activity evaluation, apoptosis, molecular docking studies, and MD simulations. Chem Biodiversity 22(1):e202402170. https:\/\/doi.org\/10.1002\/cbdv.202402170","journal-title":"Chem Biodiversity"},{"key":"11276_CR20","doi-asserted-by":"publisher","DOI":"10.31838\/ijpr\/2020.SP1.364","author":"N George","year":"2020","unstructured":"George N, Pappachen LK, Rajan A (2020) Design, synthesis, characterization and in vitro evaluation of some novel 3, 4-dihydropyrimidine-2 (1h)-one derivatives for the treatment of breast carcinoma. Int J Pharm Res. https:\/\/doi.org\/10.31838\/ijpr\/2020.SP1.364","journal-title":"Int J Pharm Res"},{"issue":"2","key":"11276_CR21","doi-asserted-by":"publisher","first-page":"269","DOI":"10.1080\/10406638.2024.2403546","volume":"45","author":"F Soleimani Zar","year":"2025","unstructured":"Soleimani Zar F, Dilmaghani KA, Sarveahrabi Y (2025) Design, synthesis and in-vitro antimicrobial and cytotoxic activity screening of 5-carboxamide substituted 3, 4-dihydropyrimidine-2 (1H) ones. Polycycl Aromat Comp 45(2):269\u2013284. https:\/\/doi.org\/10.1080\/10406638.2024.2403546","journal-title":"Polycycl Aromat Comp"},{"issue":"6","key":"11276_CR22","doi-asserted-by":"publisher","first-page":"3992","DOI":"10.22270\/jmpas.V10I6.2556","volume":"10","author":"C Selvinthanuja","year":"2021","unstructured":"Selvinthanuja C, Kiruthiga N, Prabha T, Sivakumar T, Subramanian N (2021) Synthesis, characterization, molecular docking and antimicrobial evaluation of azo coupled-3, 4-dihydropyrimidine-2 (1h)-one derivatives. J Pharm Allied Sci 10(6):3992\u20133999. https:\/\/doi.org\/10.22270\/jmpas.V10I6.2556","journal-title":"J Pharm Allied Sci"},{"issue":"10","key":"11276_CR23","doi-asserted-by":"publisher","first-page":"814","DOI":"10.2174\/0113852728301326240827115106","volume":"29","author":"N Nawal","year":"2025","unstructured":"Nawal N, Chawla PA, Virendra SA, Chawla V (2025) 3, 4-Dihydropyrimidine-2 (1 H)-one\/thione derivatives as anti-inflammatory and antioxidant agents: synthesis, biological activity, and docking studies. Curr Org Chem 29(10):814\u2013832. https:\/\/doi.org\/10.2174\/0113852728301326240827115106","journal-title":"Curr Org Chem"},{"key":"11276_CR24","doi-asserted-by":"publisher","first-page":"261","DOI":"10.3390\/jof6040261","volume":"6","author":"DJ Larwood","year":"2020","unstructured":"Larwood DJ (2020) Nikkomycin Z\u2014ready to meet the promise? J Fungus 6:261. https:\/\/doi.org\/10.3390\/jof6040261","journal-title":"J Fungus"},{"key":"11276_CR25","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2023.136772","volume":"1295","author":"NA Kheder","year":"2024","unstructured":"Kheder NA, Fahim AM, Mahmoud NS, Dawood KM (2024) Unexpected products using Biginelli reaction: synthesis, antimicrobial potency, docking simulation, and DFT investigations of some new amidopyridines. J Mol Struc 1295:136772. https:\/\/doi.org\/10.1016\/j.molstruc.2023.136772","journal-title":"J Mol Struc"},{"issue":"12","key":"11276_CR26","doi-asserted-by":"publisher","first-page":"2628","DOI":"10.3390\/microorganisms12122628","volume":"12","author":"YV Zakalyukina","year":"2024","unstructured":"Zakalyukina YV, Alferova VA, Nikandrova AA, Kiriy AR, Chernyshova AP, Kabilov MR, Lukianov DA (2024) Genomic and phenotypic characterization of Streptomyces sirii sp. nov., amicetin-producing actinobacteria isolated from bamboo rhizospheric soil. Microorganisms 12(12):2628. https:\/\/doi.org\/10.3390\/microorganisms12122628","journal-title":"Microorganisms"},{"issue":"3","key":"11276_CR27","doi-asserted-by":"publisher","first-page":"298","DOI":"10.3390\/org5030017","volume":"5","author":"N Kaur","year":"2024","unstructured":"Kaur N, Kaur M, Sohal HS, Han H, Bhowmik PK (2024) A review on barbituric acid and its derivatives: synthesis, reactions, and bio-applications. Organics 5(3):298\u2013345. https:\/\/doi.org\/10.3390\/org5030017","journal-title":"Organics"},{"key":"11276_CR28","doi-asserted-by":"publisher","first-page":"48","DOI":"10.2174\/1573397111666151026223914","volume":"12","author":"M Pacifici","year":"2016","unstructured":"Pacifici M (2016) Clinical pharmacology of phenobarbital in neonates: effects, metabolism and pharmacokinetics. Curr Pediatr Rev 12:48\u201354. https:\/\/doi.org\/10.2174\/1573397111666151026223914","journal-title":"Curr Pediatr Rev"},{"key":"11276_CR29","doi-asserted-by":"publisher","first-page":"1144","DOI":"10.1007\/s10495-016-1273-y","volume":"21","author":"JG Sun","year":"2016","unstructured":"Sun JG, Ruan F, Zeng XL, Xiang J, Li X, Wu P, Fung KP, Liu FY (2016) Clitocine potentiates TRAIL-mediated apoptosis in human colon cancer cells by promoting Mcl-1 degradation. Apoptosis 21:1144\u20131157. https:\/\/doi.org\/10.1007\/s10495-016-1273-y","journal-title":"Apoptosis"},{"key":"11276_CR30","doi-asserted-by":"publisher","DOI":"10.1016\/j.biotechadv.2020.107629","volume":"44","author":"J Sharifi-Rad","year":"2020","unstructured":"Sharifi-Rad J, Salehi B, Stojanovi\u0107-Radi\u0107 ZZ, Fokou PVT, Sharifi-Rad M, Mahady GB, Rad MS, Masjedi MR, Lawal TO, Ayatollahi SA, Masjedi J, Rad RS, Setzer WN, Rad MS, Kobarfard F, Rahman AU, Choudary MI, Ata A, Iriti M (2020) Medicinal plants used in the treatment of tuberculosis-Ethnobotanical and ethnopharmacological approaches. Biotechnol Adv 44:107629. https:\/\/doi.org\/10.1016\/j.biotechadv.2020.107629","journal-title":"Biotechnol Adv"},{"key":"11276_CR31","doi-asserted-by":"publisher","first-page":"3723","DOI":"10.3390\/molecules25163723","volume":"25","author":"S Sadiq","year":"2020","unstructured":"Sadiq S, Rana NF, Zahid MA, Zargaham MK, Tanweer T, Batool A, Naeem A, Nawaz A, Rehman R, Muneer Z, Siddiqi AR (2020) Virtual screening of FDA-approved drugs against LasR of Pseudomonas aeruginosa for antibiofilm potential. Molecules 25:3723. https:\/\/doi.org\/10.3390\/molecules25163723","journal-title":"Molecules"},{"key":"11276_CR32","doi-asserted-by":"publisher","DOI":"10.1292\/jvms.15-0601","author":"M Elbadawy","year":"2016","unstructured":"Elbadawy M, Ishihara Y, Aboubakr M, Sasaki K, Shimoda M (2016) Oral absorption profiles of sulfonamides in Shiba goats: a comparison among sulfadimidine, sulfadiazine and sulfanilamide. J Vet Med Sci. https:\/\/doi.org\/10.1292\/jvms.15-0601","journal-title":"J Vet Med Sci"},{"key":"11276_CR33","doi-asserted-by":"publisher","DOI":"10.1155\/2019\/8105075","author":"M Wang","year":"2019","unstructured":"Wang M, Lang G, Chen Y, Hu C, Guo Y, Tao R, Dong X, Zhu BA (2019) Pilot study of echinocandin combination with trimethoprim\/sulfamethoxazole and clindamycin for the treatment of AIDS patients with pneumocystis pneumonia. J Immunol Res. https:\/\/doi.org\/10.1155\/2019\/8105075","journal-title":"J Immunol Res"},{"key":"11276_CR34","doi-asserted-by":"publisher","first-page":"1121","DOI":"10.1080\/14756366.2019.1618291","volume":"34","author":"BS Wang","year":"2019","unstructured":"Wang BS, Huang X, Chen LZ, Liu MM, Shi JB (2019) Design and synthesis of novel pyrazolo [4, 3-d] pyrimidines as potential therapeutic agents for acute lung injury. J Enzyme Inhib Med Chem 34:1121\u20131130. https:\/\/doi.org\/10.1080\/14756366.2019.1618291","journal-title":"J Enzyme Inhib Med Chem"},{"key":"11276_CR35","doi-asserted-by":"publisher","first-page":"80","DOI":"10.1039\/C5CC07880F","volume":"52","author":"Z Hang","year":"2016","unstructured":"Hang Z, Zhu J, Lian X, Xu P, Yu H, Han SA (2016) Highly enantioselective Biginelli reaction using self-assembled methanoproline\u2013thiourea organocatalysts: asymmetric synthesis of 6-isopropyl-3, 4-dihydropyrimidines. ChemComm 52:80\u201383. https:\/\/doi.org\/10.1039\/C5CC07880F","journal-title":"ChemComm"},{"key":"11276_CR36","first-page":"13","volume":"4","author":"S Azimi","year":"2016","unstructured":"Azimi S, Hariri M (2016) Solvent-free and one-pot Biginelli synthesis of 3, 4-dihydropyrimidin-2 (1H)-ones and 3, 4-dihydropyrimidin-2 (1H)-thiones using ionic liquid N, N-diethyl-N-sulfoethanammonium chloride [Et3N\u2013SO3H] Cl as a green catalyst. Iran Chem Commun 4:13\u201320","journal-title":"Iran Chem Commun"},{"key":"11276_CR37","doi-asserted-by":"publisher","first-page":"467","DOI":"10.1080\/00397911.2014.976346","volume":"45","author":"R Fu","year":"2015","unstructured":"Fu R, Yang Y, Lai W, Ma Y, Chen Z, Zhou J, Chai W, Wang Q, Yuan R (2015) Efficient and green microwave-assisted multicomponent Biginelli reaction for the synthesis of dihydropyrimidinones catalyzed by heteropolyanion-based ionic liquids under solvent-free conditions. Synth Commun 45:467\u2013477. https:\/\/doi.org\/10.1080\/00397911.2014.976346","journal-title":"Synth Commun"},{"key":"11276_CR38","doi-asserted-by":"publisher","first-page":"2053","DOI":"10.1007\/s00706-015-1505-9","volume":"146","author":"H Peng","year":"2015","unstructured":"Peng H, Hu Y, Xing R, Fang D (2015) Synthesis of 3, 4-dihydropyrimidin-2 (1H)-one via one-pot Biginelli reaction under solvent-free conditions. Monatsh Chem 146:2053\u20132058. https:\/\/doi.org\/10.1007\/s00706-015-1505-9","journal-title":"Monatsh Chem"},{"key":"11276_CR39","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2023.106494","volume":"135","author":"Y Cao","year":"2023","unstructured":"Cao Y, Lu X, Fu L, Shi T, Zhang C, Zeng L, Zhu H (2023) Exploration of novel dihydroquinoxalinone derivatives as EGFRL858R\/T790M tyrosine kinase inhibitors for the treatment of non-small-cell lung cancer. Bioorg Chem 135:106494. https:\/\/doi.org\/10.1016\/j.bioorg.2023.106494","journal-title":"Bioorg Chem"},{"issue":"5","key":"11276_CR40","doi-asserted-by":"publisher","first-page":"701","DOI":"10.2174\/1389557521666210920120457","volume":"22","author":"AC Dudhe","year":"2022","unstructured":"Dudhe AC, Dudhe R, Porwal O, Katole G (2022) An overview of synthesis and biological activity of dihydropyrimidine derivatives. Mini Rev Med Chem 22(5):701\u2013728. https:\/\/doi.org\/10.2174\/1389557521666210920120457","journal-title":"Mini Rev Med Chem"},{"key":"11276_CR41","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejps.2025.107062","author":"MI Shahin","year":"2025","unstructured":"Shahin MI, Elyamani MA, Elsawi AE, Negmeldin AT, Naguib S, Safwat H, Eldehna WM (2025) DprE1 inhibitors: an insight into the recent developments and synthetic approaches. Eur J Pharm Sci. https:\/\/doi.org\/10.1016\/j.ejps.2025.107062","journal-title":"Eur J Pharm Sci"},{"issue":"16","key":"11276_CR42","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.202300099","volume":"18","author":"S Yadav","year":"2023","unstructured":"Yadav S, Soni A, Tanwar O, Bhadane R, Besra GS, Kawathekar N (2023) DprE1 inhibitors: enduring aspirations for future antituberculosis drug discovery. ChemMedChem 18(16):e202300099. https:\/\/doi.org\/10.1002\/cmdc.202300099","journal-title":"ChemMedChem"},{"issue":"1","key":"11276_CR43","doi-asserted-by":"publisher","first-page":"11315","DOI":"10.1038\/s41598-024-61901-x","volume":"14","author":"S Dash","year":"2024","unstructured":"Dash S, Rathi E, Kumar A, Chawla K, Kini SG (2024) Identification of DprE1 inhibitors for tuberculosis through integrated in-silico approaches. Sci Rep 14(1):11315. https:\/\/doi.org\/10.1038\/s41598-024-61901-x","journal-title":"Sci Rep"},{"issue":"15","key":"11276_CR44","doi-asserted-by":"publisher","first-page":"7860","DOI":"10.1080\/07391102.2023.2242502","volume":"42","author":"D Gheidari","year":"2024","unstructured":"Gheidari D, Mehrdad M, Bayat M (2024) Novel indenopyrrol-4-one derivatives as potent BRDT inhibitors: synthesis, molecular docking, drug-likeness, ADMET, and DFT studies. J Biomol Struct Dyn 42(15):7860\u20137873. https:\/\/doi.org\/10.1080\/07391102.2023.2242502","journal-title":"J Biomol Struct Dyn"},{"issue":"10","key":"11276_CR45","doi-asserted-by":"publisher","first-page":"1095","DOI":"10.2174\/1570180814666171121151921","volume":"15","author":"VM Rao","year":"2018","unstructured":"Rao VM, Rao AS, Kumar PR, Rani SS, Pal M (2018) 2-Amino analogues of alkynyl substituted 1, 4-dihydropyrimidine: their synthesis and evaluation as potential antimicrobial\/cytotoxic agents. Lett Drug Des Discov 15(10):1095\u20131102. https:\/\/doi.org\/10.2174\/1570180814666171121151921","journal-title":"Lett Drug Des Discov"},{"issue":"8","key":"11276_CR46","doi-asserted-by":"publisher","first-page":"948","DOI":"10.3390\/ph15080948","volume":"15","author":"F S\u00e1nchez-Sancho","year":"2022","unstructured":"S\u00e1nchez-Sancho F, Escolano M, Gavi\u00f1a D, Cs\u00e1ky AG, S\u00e1nchez-Rosell\u00f3 M, D\u00edaz-Oltra S, Del Pozo C (2022) Synthesis of 3, 4-dihydropyrimidin (thio) one containing scaffold: Biginelli-like reactions. Pharmaceuticals 15(8):948. https:\/\/doi.org\/10.3390\/ph15080948","journal-title":"Pharmaceuticals"},{"key":"11276_CR47","first-page":"1047","volume":"7","author":"Q Sun","year":"2004","unstructured":"Sun Q, Wang YQ, Ge ZM, Cheng TM, Li RT (2004) A highly efficient solvent-free synthesis of dihydropyrimidinones catalyzed by zinc chloride. Synthesis 7:1047\u20131051","journal-title":"Synthesis"},{"issue":"42","key":"11276_CR48","doi-asserted-by":"publisher","first-page":"6119","DOI":"10.1016\/j.tetlet.2008.08.016","volume":"49","author":"A Debache","year":"2008","unstructured":"Debache A, Amimour M, Belfaitah A, Rhouati S, Carboni B (2008) A one-pot Biginelli synthesis of 3, 4-dihydropyrimidin-2-(1H)-ones\/thiones catalyzed by triphenylphosphine as Lewis base. Tetrahedron Lett 49(42):6119\u20136121. https:\/\/doi.org\/10.1016\/j.tetlet.2008.08.016","journal-title":"Tetrahedron Lett"},{"issue":"12","key":"11276_CR49","doi-asserted-by":"publisher","first-page":"3508","DOI":"10.1016\/j.bmcl.2006.12.068","volume":"17","author":"Y Yu","year":"2007","unstructured":"Yu Y, Liu D, Liu C, Luo G (2007) One-pot synthesis of 3, 4-dihydropyrimidin-2 (1H)-ones using chloroacetic acid as catalyst. Bioorg Med Chem Lett 17(12):3508\u20133510. https:\/\/doi.org\/10.1016\/j.bmcl.2006.12.068","journal-title":"Bioorg Med Chem Lett"},{"issue":"1","key":"11276_CR50","doi-asserted-by":"publisher","first-page":"80","DOI":"10.1016\/j.tetlet.2010.10.150","volume":"52","author":"KK Pasunooti","year":"2011","unstructured":"Pasunooti KK, Chai H, Jensen CN, Gorityala BK, Wang S, Liu XW (2011) A microwave-assisted, copper-catalyzed three-component synthesis of dihydropyrimidinones under mild conditions. Tetrahedron Lett 52(1):80\u201384. https:\/\/doi.org\/10.1016\/j.tetlet.2010.10.150","journal-title":"Tetrahedron Lett"},{"issue":"19","key":"11276_CR51","doi-asserted-by":"publisher","first-page":"2222","DOI":"10.1016\/j.tetlet.2009.02.162","volume":"50","author":"S Chitra","year":"2009","unstructured":"Chitra S, Pandiarajan K (2009) Calcium fluoride: an efficient and reusable catalyst for the synthesis of 3, 4-dihydropyrimidin-2 (1H)-ones and their corresponding 2 (1H) thione: an improved high yielding protocol for the Biginelli reaction. Tetrahedron Lett 50(19):2222\u20132224. https:\/\/doi.org\/10.1016\/j.tetlet.2009.02.162","journal-title":"Tetrahedron Lett"},{"issue":"1","key":"11276_CR52","doi-asserted-by":"publisher","first-page":"26431","DOI":"10.1038\/s41598-024-75292-6","volume":"14","author":"D Gheidari","year":"2024","unstructured":"Gheidari D, Mehrdad M, Karimelahi Z (2024) Virtual screening, ADMET prediction, molecular docking, and dynamic simulation studies of natural products as BACE1 inhibitors for the management of Alzheimer\u2019s disease. Sci Rep 14(1):26431. https:\/\/doi.org\/10.1038\/s41598-024-75292-6","journal-title":"Sci Rep"},{"issue":"1","key":"11276_CR53","doi-asserted-by":"publisher","first-page":"90","DOI":"10.1186\/s13065-025-01459-5","volume":"19","author":"Z Amiri","year":"2025","unstructured":"Amiri Z, Bayat M, Gheidari D (2025) Synthesis of thiazoloquinolinone derivatives: molecular docking, MD simulation, and pharmacological evaluation as VEGFR-2 inhibitors. BMC Chem 19(1):90. https:\/\/doi.org\/10.1186\/s13065-025-01459-5","journal-title":"BMC Chem"},{"key":"11276_CR54","unstructured":"LigPrep.Schro\u00a8dinger Release 2017\u20131: LigPrep. NewYork: Schro\u00a8dinger, LLC (2017)"},{"key":"11276_CR55","unstructured":"Protein Preparation Wizard. Schro\u00a8dinger Suite 2017\u20131: Protein Preparation Wizard. New York: Schro\u00a8dinger, LLC (2017)."},{"issue":"4","key":"11276_CR56","doi-asserted-by":"publisher","DOI":"10.1016\/j.jscs.2024.101894","volume":"28","author":"N Mahmoodi","year":"2024","unstructured":"Mahmoodi N, Bayat M, Gheidari D, Sadeghian Z (2024) In silico evaluation of cis-dihydroxy-indeno [1, 2-d] imidazolones as inhibitors of glycogen synthase kinase-3: synthesis, molecular docking, physicochemical data, ADMET, MD simulation, and DFT calculations. J Saudi Chem Soc 28(4):101894. https:\/\/doi.org\/10.1016\/j.jscs.2024.101894","journal-title":"J Saudi Chem Soc"},{"key":"11276_CR57","doi-asserted-by":"publisher","unstructured":"Cuya T, Gon\u00e7alves AdS, da Silva JAV, Ramalho TC, Kuca K, Fran\u00e7a TCC (2018) The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: a computational study. J Biomol Struct Dyn 36:3444\u20133452. https:\/\/doi.org\/10.1080\/07391102.2017.1389307","DOI":"10.1080\/07391102.2017.1389307"},{"key":"11276_CR58","unstructured":"Desmond (2017) Schr\u00f6dinger release 2017\u20131: Desmond. Schr\u00f6dinger, LLC, New York"},{"key":"11276_CR59","doi-asserted-by":"publisher","first-page":"1525533","DOI":"10.3389\/fddsv.2025.1525533","volume":"5","author":"D Gheidari","year":"2025","unstructured":"Gheidari D, Mehrdad M, Etedali M (2025) Identification of natural compounds as potential inhibitors of Interleukin-23: virtual screening, ADMET, drug-likeness, and dynamic simulation. Front drug discov 5:1525533. https:\/\/doi.org\/10.3389\/fddsv.2025.1525533","journal-title":"Front drug discov"},{"key":"11276_CR60","doi-asserted-by":"publisher","first-page":"23","DOI":"10.3897\/pharmacia.68.e56543","volume":"68","author":"MZ Bulbul","year":"2021","unstructured":"Bulbul MZ, Chowdhury TS, Misbah MM, Ferdous J, Dey S, Hasan I, Kawsar SM (2021) Synthesis of new series of pyrimidine nucleoside derivatives bearing the acyl moieties as potential antimicrobial agents. Pharmacia 68:23\u201334. https:\/\/doi.org\/10.3897\/pharmacia.68.e56543","journal-title":"Pharmacia"},{"key":"11276_CR61","doi-asserted-by":"publisher","first-page":"23","DOI":"10.3897\/pharmacia.68.e56543","volume":"68","author":"MZ Bulbul","year":"2021","unstructured":"Bulbul MZ, Chowdhury TS, Misbah MM, Ferdous J, Dey S, Hasan I, Kawsar SM (2021) Synthesis of new series of pyrimidine nucleoside derivatives bearing the acyl moieties as potential antimicrobial agents. Pharmacia 68:23\u201334","journal-title":"Pharmacia"},{"issue":"2","key":"11276_CR62","doi-asserted-by":"publisher","first-page":"79","DOI":"10.1007\/s40203-024-00255-8","volume":"12","author":"J Shaikh","year":"2024","unstructured":"Shaikh J, Patel S, Nagani A, Shah M, Ugharatdar S, Patel A, Patel D (2024) Pharmacophore mapping, 3D QSAR, molecular docking, and ADME prediction studies of novel Benzothiazinone derivatives. In Silico Pharmacol 12(2):79. https:\/\/doi.org\/10.1007\/s40203-024-00255-8","journal-title":"In Silico Pharmacol"},{"issue":"9","key":"11276_CR63","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0306973","volume":"19","author":"F Aghahosseini","year":"2024","unstructured":"Aghahosseini F, Bayat M, Sadeghian Z, Gheidari D, Safari F (2024) Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo [3, 2-a] pyridine-6, 8-dicarbonitrile derivatives as potential anti-diabetic agents. PLoS ONE 19(9):e0306973","journal-title":"PLoS ONE"},{"key":"11276_CR64","doi-asserted-by":"publisher","first-page":"1360226","DOI":"10.3389\/fphar.2024.1360226","volume":"15","author":"D Gheidari","year":"2024","unstructured":"Gheidari D, Mehrdad M, Hoseini F (2024) Virtual screening, molecular docking, MD simulation studies, DFT calculations, ADMET, and drug likeness of Diaza-adamantane as potential MAPKERK inhibitors. Front Pharmacol 15:1360226. https:\/\/doi.org\/10.3389\/fphar.2024.1360226","journal-title":"Front Pharmacol"},{"issue":"1","key":"11276_CR65","doi-asserted-by":"publisher","first-page":"3084","DOI":"10.1038\/s41598-024-53514-1","volume":"14","author":"D Gheidari","year":"2024","unstructured":"Gheidari D, Mehrdad M, Bayat M (2024) Synthesis, docking, MD simulation, ADMET, drug likeness, and DFT studies of novel furo [2, 3-b] indol-3a-ol as promising Cyclin-dependent kinase 2 inhibitors. Sci Rep 14(1):3084. https:\/\/doi.org\/10.1038\/s41598-024-53514-1","journal-title":"Sci Rep"},{"issue":"4","key":"11276_CR66","doi-asserted-by":"publisher","first-page":"4294","DOI":"10.1021\/acsomega.2c07585","volume":"8","author":"O Daoui","year":"2023","unstructured":"Daoui O, Elkhattabi S, Bakhouch M, Belaidi S, Bhandare RR, Shaik AB, Chtita S (2023) Cyclohexane-1, 3-dione derivatives as future therapeutic agents for NSCLC: QSAR modeling, in silico ADME-Tox properties, and structure-based drug designing approach. ACS Omega 8(4):4294\u20134319. https:\/\/doi.org\/10.1021\/acsomega.2c07585","journal-title":"ACS Omega"},{"issue":"1","key":"11276_CR67","doi-asserted-by":"publisher","first-page":"12795","DOI":"10.1038\/s41598-025-97513-2","volume":"15","author":"M Abbas","year":"2025","unstructured":"Abbas M, Alanzi AR, Sahibzada KI, Nawaz M, Fatima G, Wei DQ (2025) Identification of novel inhibitors targeting Mycobacterium abscessus InhA through virtual screening, docking, and molecular dynamic simulations. Sci Rep 15(1):12795. https:\/\/doi.org\/10.1038\/s41598-025-97513-2","journal-title":"Sci Rep"}],"container-title":["Molecular Diversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-025-11276-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s11030-025-11276-6","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-025-11276-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T06:02:36Z","timestamp":1791266556000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s11030-025-11276-6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,7,1]]},"references-count":67,"journal-issue":{"issue":"5","published-online":{"date-parts":[[2026,10]]}},"alternative-id":["11276"],"URL":"https:\/\/doi.org\/10.1007\/s11030-025-11276-6","relation":{},"ISSN":["1573-501X"],"issn-type":[{"value":"1573-501X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,7,1]]},"assertion":[{"value":"21 April 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"14 June 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"1 July 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no conflict of interest.","order":1,"name":"Ethics","label":"Conflict of interest","group":{"name":"EthicsHeading","label":"Declarations"}}]}}