{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T09:52:52Z","timestamp":1791453172661,"version":"4.3.3"},"reference-count":69,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T00:00:00Z","timestamp":1791331200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T00:00:00Z","timestamp":1791331200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Plants"],"abstract":"<jats:p>Plant-derived phytochemicals are increasingly investigated for their antioxidant and enzyme-inhibitory activities as potential sources of bioactive compounds. The present study evaluated the phytochemical composition, antioxidant activity, and in vitro \u03b1-amylase inhibitory activity of Madhuca longifolia leaf and bark extracts, followed by GC-MS profiling and exploratory computational analyses of the methanolic leaf fraction. Moreover, we elucidated the ADME properties of GC-MS-putatively identified compounds and their computational molecular interactions with \u03b1-amylase. The leaves and barks were sequentially extracted using n-hexane, DCM, EtOAc, MeOH, and water. The qualitative phytochemical analysis and antioxidant activity were determined via DPPH, ABTS, and FRAP assays. Furthermore, the MeOH fraction of M. longifolia leaves was subjected to GC-MS analysis to identify the secondary metabolites. The putatively identified compounds were further subjected to ADME analysis and computational molecular interaction studies with \u03b1-amylase. Phytochemical screening indicated the presence of several tested phytochemical classes in the MeOH and aqueous fractions of the leaf and bark extracts. The MeOH and aqueous fractions of the leaf extract showed IC50 values of 8.67 and 10.51 \u00b5g\/mL, respectively, against DPPH, whereas the corresponding bark fractions showed IC50 values of 8.21 and 8.15 \u00b5g\/mL, respectively. A similar trend was observed in the ABTS assay, where the MeOH and aqueous fractions of the leaf extract exhibited IC50 values of 4.32 and 4.68 \u00b5g\/mL, respectively, while the corresponding bark fractions showed IC50 values of 4.44 and 5.40 \u00b5g\/mL, respectively. The maximum \u03b1-amylase inhibitory potential was observed in the MeOH fraction of the leaf extract, and global nonlinear enzyme kinetic analysis showed a pattern consistent with competitive inhibition. The in silico molecular docking analysis predicted that 6-methylheptanoic acid from the MeOH fraction of the leaf extract may interact with the catalytic site of human \u03b1-amylase, with a Glide score of \u22126.132. In conclusion, the findings provide preliminary evidence of antioxidant and in vitro \u03b1-amylase inhibitory activities of the MeOH fraction of M. longifolia leaf extract and support its consideration as a preliminary lead for further investigation. Further studies involving quantitative chemical characterization, isolation and validation of individual constituents, cellular and pharmacodynamic evaluation, experimental toxicity assessment, and in vivo efficacy studies are required to establish their relevance to glucose metabolism and diabetes-related outcomes.<\/jats:p>","DOI":"10.3390\/plants15193059","type":"journal-article","created":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T08:34:25Z","timestamp":1791448465000},"page":"3059","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Phytochemical Profiling, In Vitro \u03b1-Amylase Inhibitory and Antioxidant Activities of Madhuca longifolia Leaf and Bark Extracts with Molecular Docking Analysis"],"prefix":"10.3390","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3102-4369","authenticated-orcid":false,"given":"Parvej","family":"Ahmad","sequence":"first","affiliation":[{"name":"Stem Cell Research Center (SCRC), Department of Hematology, Sanjay Gandhi Postgraduate Institute of Medical Science (SGPGIMS), Lucknow 226014, Uttar Pradesh, India"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"software","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8172-5430","authenticated-orcid":false,"given":"Mohd.","family":"Waiz","sequence":"additional","affiliation":[{"name":"Department of Bioscience, Integral University, Lucknow 226026, Uttar Pradesh, India"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2894-3014","authenticated-orcid":false,"given":"Tabrez","family":"Faruqui","sequence":"additional","affiliation":[{"name":"Department of Personalized and Molecular Medicine, Era University, Lucknow 226002, Uttar Pradesh, India"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"data-curation","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3878-8887","authenticated-orcid":false,"given":"Supriya","family":"Srivastava","sequence":"additional","affiliation":[{"name":"Department of Health Informatics, College of Applied Medical Sciences, Qassim University, Buraydah 51452, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"visualization","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1095-8445","authenticated-orcid":false,"given":"Khurshid","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Department of Health Informatics, College of Applied Medical Sciences, Qassim University, Buraydah 51452, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"software","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"}]},{"given":"Abbas Ali","family":"Mahdi","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Era University, Lucknow 226002, Uttar Pradesh, India"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"project-administration","vocabulary":"credit"},{"role":"resources","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9716-8165","authenticated-orcid":false,"given":"M. Salman","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Bioscience, Integral University, Lucknow 226026, Uttar Pradesh, India"},{"name":"Department of Biotechnology, Era University, Lucknow 226002, Uttar Pradesh, India"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"project-administration","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,10,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"117756","DOI":"10.1016\/j.lfs.2020.117756","article-title":"Insights into Pharmacological Mechanisms of Polydatin in Targeting Risk Factors-Mediated Atherosclerosis","volume":"254","author":"Ahmad","year":"2020","journal-title":"Life Sci."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"22","DOI":"10.1038\/s41392-025-02401-w","article-title":"Diabetes and Its Complications: Molecular Mechanisms, Prevention and Treatment","volume":"11","author":"Zhao","year":"2026","journal-title":"Signal Transduct. Target. Ther."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"2659","DOI":"10.1007\/s12325-025-03185-9","article-title":"Diabetes Mellitus and Associated Vascular Disease: Pathogenesis, Complications, and Evolving Treatments","volume":"42","author":"Islam","year":"2025","journal-title":"Adv. Ther."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1016\/S2213-8587(25)00299-2","article-title":"11th Edition of the IDF Diabetes Atlas: Global, Regional, and National Diabetes Prevalence Estimates for 2024 and Projections for 2050","volume":"14","author":"Genitsaridi","year":"2026","journal-title":"Lancet Diabetes Endocrinol."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"213","DOI":"10.2174\/1573399814666180924113442","article-title":"Glycation and HMG-CoA Reductase Inhibitors: Implication in Diabetes and Associated Complications","volume":"15","author":"Nabi","year":"2019","journal-title":"Curr. Diabetes Rev."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1080\/13813455.2021.1874996","article-title":"Ezetimibe Attenuates Experimental Diabetes and Renal Pathologies via Targeting the Advanced Glycation, Oxidative Stress and AGE-RAGE Signalling in Rats","volume":"129","author":"Nabi","year":"2021","journal-title":"Arch. Physiol. Biochem."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1186\/s43162-026-00624-z","article-title":"Prognostic Significance and Interplay of Circulatory PCSK-9\u2013ApoCIII\u2013Chemokine Axis in Type 2 Diabetes and Its Complications: A Pilot Study in North Indian Patients","volume":"38","author":"Waiz","year":"2026","journal-title":"Egypt. J. Intern. Med."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"105441","DOI":"10.1016\/j.arabjc.2023.105441","article-title":"Antioxidant, \u03b1-Amylase and Acetylcholinesterase Inhibitory Potential of Mazus Pumilus (Japanese Mazus) Extract: An In-Vitro and In-Silico Study","volume":"17","author":"Ahmad","year":"2024","journal-title":"Arab. J. Chem."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"729393","DOI":"10.1155\/2013\/729393","article-title":"Antioxidant and \u03b1 -Amylase Inhibitory Property of Phyllanthus virgatus L.: An In Vitro and Molecular Interaction Study","volume":"2013","author":"Hashim","year":"2013","journal-title":"BioMed Res. Int."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"2184","DOI":"10.1007\/s00044-021-02799-2","article-title":"Identification and Evaluation of Natural Organosulfur Compounds as Potential Dual Inhibitors of \u03b1-Amylase and \u03b1-Glucosidase Activity: An In-Silico and In-Vitro Approach","volume":"30","author":"Ahmad","year":"2021","journal-title":"Med. Chem. Res."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"6320","DOI":"10.1002\/fsn3.1987","article-title":"Inhibitors of A-amylase and A-glucosidase: Potential Linkage for Whole Cereal Foods on Prevention of Hyperglycemia","volume":"8","author":"Gong","year":"2020","journal-title":"Food Sci. Nutr."},{"key":"ref_12","doi-asserted-by":"crossref","unstructured":"Sukhikh, S., Babich, O., Prosekov, A., Kalashnikova, O., Noskova, S., Bakhtiyarova, A., Krol, O., Tsvetkova, E., and Ivanova, S. (2023). Antidiabetic Properties of Plant Secondary Metabolites. Metabolites, 13.","DOI":"10.3390\/metabo13040513"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"5413","DOI":"10.1002\/ptr.8323","article-title":"Organosulfur Compounds, S-Allyl-L-Cysteine and S-Ethyl-L-Cysteine, Target PCSK-9\/LDL-R-Axis to Ameliorate Cardiovascular, Hepatic, and Metabolic Changes in High Carbohydrate and High Fat Diet-Induced Metabolic Syndrome in Rats","volume":"39","author":"Ahmad","year":"2024","journal-title":"Phytother. Res."},{"key":"ref_14","first-page":"1","article-title":"Phytochemistry, Ethnomedical Uses and Future Prospects of Mahua (Madhuca longifolia) as a Food: A Review","volume":"7","author":"Sinha","year":"2017","journal-title":"J. Nutr. Food Sci."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"324","DOI":"10.1016\/j.jep.2008.10.018","article-title":"An Ethnobotanical Study of Medicinal Plants in Chandauli District of Uttar Pradesh, India","volume":"121","author":"Singh","year":"2009","journal-title":"J. Ethnopharmacol."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"246","DOI":"10.1016\/j.jep.2005.06.020","article-title":"Traditional Knowledge of Kani Tribals in Kouthalai of Tirunelveli Hills, Tamil Nadu, India","volume":"102","author":"Ayyanar","year":"2005","journal-title":"J. Ethnopharmacol."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"570","DOI":"10.31024\/ajpp.2018.4.5.5","article-title":"Medicinal Uses, Phytochemistry and Pharmacological Profile of Madhuca longifolia","volume":"4","author":"Khare","year":"2018","journal-title":"Asian J. Pharm. Pharmacol."},{"key":"ref_18","doi-asserted-by":"crossref","unstructured":"Salve, P., Vinchurkar, A., Raut, R., Chondekar, R., Lakkakula, J., Roy, A., Hossain, M.J., Alghamdi, S., Almehmadi, M., and Abdulaziz, O. (2022). An Evaluation of Antimicrobial, Anticancer, Anti-Inflammatory and Antioxidant Activities of Silver Nanoparticles Synthesized from Leaf Extract of Madhuca longifolia Utilizing Quantitative and Qualitative Methods. Molecules, 27.","DOI":"10.3390\/molecules27196404"},{"key":"ref_19","first-page":"e52210","article-title":"Evaluation of Antibacterial Activity of Madhuca longifolia (Mahua) Stem Extract Against Streptococcus Mutans: An In Vitro Study","volume":"16","author":"Fatma","year":"2024","journal-title":"Cureus"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"2727","DOI":"10.1007\/s12013-024-01389-4","article-title":"Network Pharmacology Reveals Key Targets and Pathways of Madhuca longifolia for Potential Alzheimer\u2019s Disease Treatment","volume":"82","author":"Khare","year":"2024","journal-title":"Cell Biochem. Biophys."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"100222","DOI":"10.1016\/j.phyplu.2022.100222","article-title":"Hexacosylidenecyclohexane Inhibits Enzymatic Breakdown of Dietary Sugars and Modulates Glucose Homeostasis","volume":"2","author":"Gawli","year":"2022","journal-title":"Phytomed. Plus"},{"key":"ref_22","doi-asserted-by":"crossref","unstructured":"Mueed, A., Shibli, S., Al-Quwaie, D.A., Ashkan, M.F., Alharbi, M., Alanazi, H., Binothman, N., Aljadani, M., Majrashi, K.A., and Huwaikem, M. (2023). Extraction, Characterization of Polyphenols from Certain Medicinal Plants and Evaluation of Their Antioxidant, Antitumor, Antidiabetic, Antimicrobial Properties, and Potential Use in Human Nutrition. Front. Nutr., 10.","DOI":"10.3389\/fnut.2023.1125106"},{"key":"ref_23","doi-asserted-by":"crossref","unstructured":"Hippola, A., Jayakodi, Y., Gamage, A., Madhujith, T., and Merah, O. (2023). Nutritional, Functional Properties and Applications of Mee (Madhuca longifolia) Seed Fat. Agronomy, 13.","DOI":"10.20944\/preprints202308.0023.v1"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"10","DOI":"10.4103\/0974-8520.100295","article-title":"Drug Discovery from Plant Sources: An Integrated Approach","volume":"33","author":"Katiyar","year":"2012","journal-title":"AYU (Int. Q. J. Res. Ayurveda)"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"67","DOI":"10.22159\/ijpps.2018v10i2.22950","article-title":"Comparative Quantitative Phytochemical Analysis of the Leaves of Senna Italica Collected from Different Areas in Limpopo Province, South Africa","volume":"10","author":"Gololo","year":"2018","journal-title":"Int. J. Pharm. Pharm. Sci."},{"key":"ref_26","doi-asserted-by":"crossref","unstructured":"Kumar, A., P, N., Kumar, M., Jose, A., Tomer, V., Oz, E., Proestos, C., Zeng, M., Elobeid, T., and K, S. (2023). Major Phytochemicals: Recent Advances in Health Benefits and Extraction Method. Molecules, 28.","DOI":"10.3390\/molecules28020887"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"103372","DOI":"10.1016\/j.redox.2024.103372","article-title":"Insulin Oxidation and Oxidative Modifications Alter Glucose Uptake, Cell Metabolism, and Inflammatory Secretion Profiles","volume":"77","author":"Clemen","year":"2024","journal-title":"Redox Biol."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"114","DOI":"10.1016\/j.freeradbiomed.2022.03.019","article-title":"Oxidative Stress in the Pathophysiology of Type 2 Diabetes and Related Complications: Current Therapeutics Strategies and Future Perspectives","volume":"184","author":"Bhatti","year":"2022","journal-title":"Free Radic. Biol. Med."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"6651","DOI":"10.3390\/cimb45080420","article-title":"Oxidative Stress in Type 2 Diabetes: Impacts from Pathogenesis to Lifestyle Modifications","volume":"45","author":"Caturano","year":"2023","journal-title":"Curr. Issues Mol. Biol."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"144","DOI":"10.1186\/s11671-024-04100-x","article-title":"Therapeutic Effect of Targeted Antioxidant Natural Products","volume":"19","author":"Mukherjee","year":"2024","journal-title":"Discov. Nano"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"100086","DOI":"10.1016\/j.nexres.2024.100086","article-title":"Natural Antioxidants: A Comprehensive Elucidation of Their Sources, Mechanisms, and Applications in Health","volume":"1","author":"Chibuye","year":"2024","journal-title":"Next Res."},{"key":"ref_32","doi-asserted-by":"crossref","unstructured":"Almalki, S.G., Alqurashi, Y.E., Alturaiki, W., Almawash, S., Khan, A., Ahmad, P., and Iqbal, D. (2023). Antioxidant, LC-MS Analysis, and Cholinesterase Inhibitory Potentials of Phoenix Dactylifera Cultivar Khudari: An In Vitro Enzyme Kinetics and In Silico Study. Biomolecules, 13.","DOI":"10.3390\/biom13101474"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"100746","DOI":"10.1016\/j.prmcm.2025.100746","article-title":"A Comprehensive Review of the Bioactive Compounds and the Various Pharmacological Activities of Mahua (Madhuca longifolia) Plant","volume":"18","author":"Yasmin","year":"2026","journal-title":"Pharmacol. Res.-Mod. Chin. Med."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1186\/s12944-020-1188-z","article-title":"Phytoconstituents of an Ethanolic Pod Extract of Prosopis Cineraria Triggers the Inhibition of HMG-CoA Reductase and the Regression of Atherosclerotic Plaque in Hypercholesterolemic Rabbits","volume":"19","author":"Ram","year":"2020","journal-title":"Lipids Health Dis."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"286","DOI":"10.7754\/Clin.Lab.2023.230602","article-title":"Association of PCSK-9 with the Biomarkers of Type-2 Diabetes and Its Complications in the Indian Population: A Pilot Study","volume":"70","author":"Waiz","year":"2024","journal-title":"Clin. Lab."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1186\/1475-2840-6-20","article-title":"Cardiovascular Benefits and Safety Profile of Acarbose Therapy in Prediabetes and Established Type 2 Diabetes","volume":"6","author":"Hanefeld","year":"2007","journal-title":"Cardiovasc. Diabetol."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"7679","DOI":"10.1002\/slct.201901120","article-title":"Study of Phytochemicals of Melilotus Indicus and Alpha-Amylase and Lipase Inhibitory Activities of Its Methanolic Extract and Fractions in Different Solvents","volume":"4","author":"Iftikhar","year":"2019","journal-title":"ChemistrySelect"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"2164345","DOI":"10.1155\/2018\/2164345","article-title":"In Vitro Inhibition of \u03b1-Amylase and \u03b1-Glucosidase by Extracts from Psiadia Punctulata and Meriandra Bengalensis","volume":"2018","author":"Kidane","year":"2018","journal-title":"Evid.-Based Complement. Altern. Med."},{"key":"ref_39","doi-asserted-by":"crossref","unstructured":"Ahmad, S., Alrouji, M., Alhajlah, S., Alomeir, O., Pandey, R.P., Ashraf, M.S., Ahmad, S., and Khan, S. (2023). Secondary Metabolite Profiling, Antioxidant, Antidiabetic and Neuroprotective Activity of Cestrum Nocturnum (Night Scented-Jasmine): Use of In Vitro and In Silico Approach in Determining the Potential Bioactive Compound. Plants, 12.","DOI":"10.3390\/plants12061206"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"1969","DOI":"10.1016\/S0008-6215(03)00293-3","article-title":"Study of the Inhibition of Four Alpha Amylases by Acarbose and Its 4IV-\u03b1-Maltohexaosyl and 4IV-\u03b1-Maltododecaosyl Analogues","volume":"338","author":"Yoon","year":"2003","journal-title":"Carbohydr. Res."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1016\/j.ddtec.2004.11.007","article-title":"Lead-and Drug-like Compounds: The Rule-of-Five Revolution","volume":"1","author":"Lipinski","year":"2004","journal-title":"Drug Discov. Today Technol."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","article-title":"Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings","volume":"23","author":"Lipinski","year":"1997","journal-title":"Adv. Drug Deliv. Rev."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"541","DOI":"10.1602\/neurorx.2.4.541","article-title":"Medicinal Chemical Properties of Successful Central Nervous System Drugs","volume":"2","author":"Pajouhesh","year":"2005","journal-title":"NeuroRX"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"7559","DOI":"10.1021\/jm060642i","article-title":"Structure\u2212Brain Exposure Relationships","volume":"49","author":"Hitchcock","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"42717","DOI":"10.1038\/srep42717","article-title":"SwissADME: A Free Web Tool to Evaluate Pharmacokinetics, Drug-Likeness and Medicinal Chemistry Friendliness of Small Molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"500","DOI":"10.1111\/j.1745-7254.2005.00068.x","article-title":"Predictive Model of Blood-Brain Barrier Penetration of Organic Compounds1","volume":"26","author":"Ma","year":"2005","journal-title":"Acta Pharmacol. Sin."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"9824","DOI":"10.1021\/acs.jmedchem.9b01220","article-title":"The Blood\u2013Brain Barrier (BBB) Score","volume":"62","author":"Gupta","year":"2019","journal-title":"J. Med. Chem."},{"key":"ref_48","doi-asserted-by":"crossref","unstructured":"Le\u00e3o, R.P., Cruz, J.V., da Costa, G.V., Cruz, J.N., Ferreira, E.F.B., Silva, R.C., de Lima, L.R., Borges, R.S., dos Santos, G.B., and Santos, C.B.R. (2020). Identification of New Rofecoxib-Based Cyclooxygenase-2 Inhibitors: A Bioinformatics Approach. Pharmaceuticals, 13.","DOI":"10.3390\/ph13090209"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/S0928-0987(00)00076-2","article-title":"Optimized Conditions for Prediction of Intestinal Drug Permeability Using Caco-2 Cells","volume":"10","author":"Yamashita","year":"2000","journal-title":"Eur. J. Pharm. Sci."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/j.jconrel.2018.05.026","article-title":"Predicting Drug Permeability through Skin Using Molecular Dynamics Simulation","volume":"283","author":"Lundborg","year":"2018","journal-title":"J. Control. Release"},{"key":"ref_51","doi-asserted-by":"crossref","unstructured":"Chen, C.-P., Chen, C.-C., Huang, C.-W., and Chang, Y.-C. (2018). Evaluating Molecular Properties Involved in Transport of Small Molecules in Stratum Corneum: A Quantitative Structure-Activity Relationship for Skin Permeability. Molecules, 23.","DOI":"10.3390\/molecules23040911"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s40262-012-0018-5","article-title":"The Clinical Relevance of Plasma Protein Binding Changes","volume":"52","author":"Roberts","year":"2013","journal-title":"Clin. Pharmacokinet."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1186\/1742-4682-10-20","article-title":"Effect of Blood Protein Concentrations on Drug-Dosing Regimes: Practical Guidance","volume":"10","author":"Gurevich","year":"2013","journal-title":"Theor. Biol. Med. Model."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"749","DOI":"10.1002\/jps.1031","article-title":"Evaluation of Human Intestinal Absorption Data and Subsequent Derivation of a Quantitative Structure\u2013Activity Relationship (QSAR) with the Abraham Descriptors","volume":"90","author":"Zhao","year":"2001","journal-title":"J. Pharm. Sci."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"8071","DOI":"10.1038\/s41598-017-08404-0","article-title":"A Combinatorial Approach for the Discovery of Cytochrome P450 2D6 Inhibitors from Nature","volume":"7","author":"Hochleitner","year":"2017","journal-title":"Sci. Rep."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"691","DOI":"10.2217\/pgs.12.27","article-title":"Use of CYP2D6 Genotyping in Practice: Tamoxifen Dose Adjustment","volume":"13","author":"Walko","year":"2012","journal-title":"Pharmacogenomics"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"376","DOI":"10.1038\/clpt.2013.254","article-title":"Clinical Pharmacogenetics Implementation Consortium Guidelines for Cytochrome P450 2D6 Genotype and Codeine Therapy: 2014 Update","volume":"95","author":"Crews","year":"2014","journal-title":"Clin. Pharmacol. Ther."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","article-title":"Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy","volume":"47","author":"Friesner","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"6177","DOI":"10.1021\/jm051256o","article-title":"Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein\u2212Ligand Complexes","volume":"49","author":"Friesner","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref_60","doi-asserted-by":"crossref","unstructured":"Matseke, B., Mapfumari, S., and Mothibe, M. (2024). Qualitative Phytochemical Profiling and In Vitro Antioxidant Potential Evaluation of South African Momordica Balsamina Linn Fruit Pulp. Life, 15.","DOI":"10.3390\/life15010004"},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/S0023-6438(95)80008-5","article-title":"Use of a Free Radical Method to Evaluate Antioxidant Activity","volume":"28","author":"Cuvelier","year":"1995","journal-title":"LWT-Food Sci. Technol."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"2111","DOI":"10.1080\/14786419.2015.1108977","article-title":"Molecular Rationale Delineating the Role of Lycopene as a Potent HMG-CoA Reductase Inhibitor: In Vitro and In Silico Study","volume":"30","author":"Alvi","year":"2016","journal-title":"Nat. Prod. Res."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1006\/abio.1996.0292","article-title":"The Ferric Reducing Ability of Plasma (FRAP) as a Measure of \u201cAntioxidant Power\u201d: The FRAP Assay","volume":"239","author":"Benzie","year":"1996","journal-title":"Anal. Biochem."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"705","DOI":"10.1016\/j.foodchem.2005.05.049","article-title":"A Systematic Survey of Antioxidant Activity of 30 Chinese Medicinal Plants Using the Ferric Reducing Antioxidant Power Assay","volume":"97","author":"Wong","year":"2006","journal-title":"Food Chem."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"1231","DOI":"10.1016\/S0891-5849(98)00315-3","article-title":"Antioxidant Activity Applying an Improved ABTS Radical Cation Decolorization Assay","volume":"26","author":"Re","year":"1999","journal-title":"Free Radic. Biol. Med."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"W513","DOI":"10.1093\/nar\/gkae303","article-title":"ProTox 3.0: A Webserver for the Prediction of Toxicity of Chemicals","volume":"52","author":"Banerjee","year":"2024","journal-title":"Nucleic Acids Res."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"4291","DOI":"10.1021\/acs.jctc.1c00302","article-title":"OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space","volume":"17","author":"Lu","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"2380","DOI":"10.1021\/acs.jctc.3c00044","article-title":"Epik: P K a and Protonation State Prediction through Machine Learning","volume":"19","author":"Johnston","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"5780","DOI":"10.1021\/acs.jctc.7b00764","article-title":"Automated Transition State Search and Its Application to Diverse Types of Organic Reactions","volume":"13","author":"Jacobson","year":"2017","journal-title":"J. Chem. Theory Comput."}],"container-title":["Plants"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2223-7747\/15\/19\/3059\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T09:25:00Z","timestamp":1791451500000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2223-7747\/15\/19\/3059"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,7]]},"references-count":69,"journal-issue":{"issue":"19","published-online":{"date-parts":[[2026,10]]}},"alternative-id":["plants15193059"],"URL":"https:\/\/doi.org\/10.3390\/plants15193059","relation":{},"ISSN":["2223-7747"],"issn-type":[{"value":"2223-7747","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,7]]}}}