{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,5]],"date-time":"2026-05-05T01:24:18Z","timestamp":1777944258683,"version":"3.51.4"},"reference-count":62,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2021,8,1]],"date-time":"2021-08-01T00:00:00Z","timestamp":1627776000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2021,8,1]],"date-time":"2021-08-01T00:00:00Z","timestamp":1627776000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2021,8,1]],"date-time":"2021-08-01T00:00:00Z","timestamp":1627776000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2021,8,1]],"date-time":"2021-08-01T00:00:00Z","timestamp":1627776000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,8,1]],"date-time":"2021-08-01T00:00:00Z","timestamp":1627776000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2021,8,1]],"date-time":"2021-08-01T00:00:00Z","timestamp":1627776000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,8,1]],"date-time":"2021-08-01T00:00:00Z","timestamp":1627776000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100001411","name":"ICMR","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001411","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100009104","name":"Department of Health Research","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100009104","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Bioorganic Chemistry"],"published-print":{"date-parts":[[2021,8]]},"DOI":"10.1016\/j.bioorg.2021.105031","type":"journal-article","created":{"date-parts":[[2021,5,26]],"date-time":"2021-05-26T21:48:26Z","timestamp":1622065706000},"page":"105031","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":18,"special_numbering":"C","title":["1,3,4-oxadiazole conjugates of capsaicin as potent NorA efflux pump inhibitors of Staphylococcus aureus"],"prefix":"10.1016","volume":"113","author":[{"given":"Fatima","family":"Naaz","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Arif","family":"Khan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anchala","family":"Kumari","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Intzar","family":"Ali","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Faiz","family":"Ahmad","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bilal","family":"Ahmad Lone","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nazia","family":"Ahmad","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Inshad","family":"Ali Khan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vikrant Singh","family":"Rajput","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abhinav","family":"Grover","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Syed","family":"Shafi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.bioorg.2021.105031_b0005","doi-asserted-by":"crossref","first-page":"811","DOI":"10.1002\/cmdc.201000006","article-title":"Efflux pump inhibitors: a strategy to combat P-glycoprotein and the NorA multidrug resistance pump","volume":"5","author":"Zhang","year":"2010","journal-title":"ChemMedChem."},{"key":"10.1016\/j.bioorg.2021.105031_b0010","doi-asserted-by":"crossref","first-page":"129","DOI":"10.4103\/ijmr.IJMR_2079_17","article-title":"Efflux pump inhibitors for bacterial pathogens: from bench to bedside","volume":"149","author":"Sharma","year":"2019","journal-title":"Indian J. Med. Res."},{"key":"10.1016\/j.bioorg.2021.105031_b0015","doi-asserted-by":"crossref","first-page":"382","DOI":"10.1128\/CMR.19.2.382-402.2006","article-title":"Clinically relevant chromosomally encoded multidrug resistance efflux pumps in bacteria","volume":"19","author":"Piddock","year":"2006","journal-title":"Clin. Microbiol. Rev."},{"key":"10.1016\/j.bioorg.2021.105031_b0020","doi-asserted-by":"crossref","DOI":"10.3389\/fmicb.2015.00100","article-title":"Mechanism of coupling drug transport reactions located in two different membranes","volume":"6","author":"Zgurskaya","year":"2015","journal-title":"Front. Microbiol."},{"key":"10.1016\/j.bioorg.2021.105031_b0025","doi-asserted-by":"crossref","first-page":"2536","DOI":"10.1021\/jm401808n","article-title":"First identification of boronic species as novel potential inhibitors of the Staphylococcus aureus NorA efflux pump","volume":"57","author":"Fontaine","year":"2014","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.bioorg.2021.105031_b0030","doi-asserted-by":"crossref","first-page":"3237","DOI":"10.2147\/DDDT.S113556","article-title":"Homology modeling, molecular dynamics, and virtual screening of nora efflux pump inhibitors of Staphylococcus aureus","volume":"10","author":"Bhaskar","year":"2016","journal-title":"Drug Des. Devel. Ther."},{"key":"10.1016\/j.bioorg.2021.105031_b0035","doi-asserted-by":"crossref","DOI":"10.3389\/fmicb.2018.02990","article-title":"Inhibiting bacterial drug efflux pumps via phyto-therapeutics to combat threatening antimicrobial resistance","volume":"9","author":"Shriram","year":"2018","journal-title":"Front. Microbiol."},{"key":"10.1016\/j.bioorg.2021.105031_b0040","doi-asserted-by":"crossref","first-page":"1291","DOI":"10.2174\/138161211795703726","article-title":"Microbial efflux pump inhibition: tactics and strategies","volume":"17","author":"Tegos","year":"2011","journal-title":"Curr. Pharm. Des."},{"key":"10.1016\/j.bioorg.2021.105031_b0045","doi-asserted-by":"crossref","DOI":"10.3389\/fmicb.2019.02762","article-title":"Clinically approved drugs inhibit the Staphylococcus aureus Multidrug NorA Efflux pump and reduce biofilm formation","volume":"10","author":"Zimmermann","year":"2019","journal-title":"Front. Microbiol."},{"key":"10.1016\/j.bioorg.2021.105031_b0050","doi-asserted-by":"crossref","first-page":"2401","DOI":"10.1093\/jac\/dks232","article-title":"Capsaicin, a novel inhibitor of the NorA efflux pump, reduces the intracellular invasion of Staphylococcus aureus","volume":"67","author":"Kalia","year":"2012","journal-title":"J. Antimicrob. Chemother."},{"key":"10.1016\/j.bioorg.2021.105031_b0055","doi-asserted-by":"crossref","first-page":"1501","DOI":"10.1016\/j.biopha.2017.11.124","article-title":"Research progress of capsaicin responses to various pharmacological challenges","volume":"96","author":"Patowary","year":"2017","journal-title":"Biomed. Pharmacother."},{"key":"10.1016\/j.bioorg.2021.105031_b0060","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3390\/molecules21070844","article-title":"Capsaicin: Current understanding of its mechanisms and therapy of pain and other pre-clinical and clinical uses","volume":"21","author":"Fattori","year":"2016","journal-title":"Molecules."},{"key":"10.1016\/j.bioorg.2021.105031_b0065","doi-asserted-by":"crossref","first-page":"1071","DOI":"10.1158\/0008-5472.CAN-03-1670","article-title":"Induction of Apoptosis in Leukemic Cells by Homovanillic Acid Derivative, Capsaicin, through Oxidative Stress: Implication of Phosphorylation of p53 at Ser-15 Residue by Reactive Oxygen Species","volume":"64","author":"Ito","year":"2004","journal-title":"Cancer Res."},{"key":"10.1016\/j.bioorg.2021.105031_b0070","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1016\/j.lfs.2008.02.020","article-title":"Capsaicin induces apoptosis and terminal differentiation in human glioma A172 cells","volume":"82","author":"Gil","year":"2008","journal-title":"Life Sci."},{"key":"10.1016\/j.bioorg.2021.105031_b0075","first-page":"1281","article-title":"Examining the Role of Mitochondrial Respiration in Vanilloid-Induced Apoptosis","volume":"94","author":"Hail","year":"2002","journal-title":"CancerSpectrum Knowl. Environ."},{"key":"10.1016\/j.bioorg.2021.105031_b0080","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1016\/j.taap.2017.11.008","article-title":"Capsaicin reduces genotoxicity, colonic cell proliferation and preneoplastic lesions induced by 1,2-dimethylhydrazine in rats","volume":"338","author":"Caetano","year":"2018","journal-title":"Toxicol. Appl. Pharmacol."},{"key":"10.1016\/j.bioorg.2021.105031_b0085","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1016\/j.bcp.2017.01.004","article-title":"Capsaicin synergizes with camptothecin to induce increased apoptosis in human small cell lung cancers via the calpain pathway","volume":"129","author":"Friedman","year":"2017","journal-title":"Biochem. Pharmacol."},{"key":"10.1016\/j.bioorg.2021.105031_b0090","doi-asserted-by":"crossref","first-page":"285","DOI":"10.1038\/onc.2009.335","article-title":"Capsaicin causes cell-cycle arrest and apoptosis in ER-positive and -negative breast cancer cells by modulating the EGFR\/HER-2 pathway","volume":"29","author":"Thoennissen","year":"2010","journal-title":"Oncogene."},{"key":"10.1016\/j.bioorg.2021.105031_b0095","doi-asserted-by":"crossref","first-page":"330","DOI":"10.1016\/j.cyto.2011.03.010","article-title":"The vanilloid capsaicin induces IL-6 secretion in prostate PC-3 cancer cells","volume":"54","author":"Malagarie-Cazenave","year":"2011","journal-title":"Cytokine."},{"key":"10.1016\/j.bioorg.2021.105031_b0100","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1016\/j.mrfmmm.2006.06.015","article-title":"Capsaicin induced cell cycle arrest and apoptosis in human esophagus epidermoid carcinoma CE 81T\/VGH cells through the elevation of intracellular reactive oxygen species and Ca2+ productions and caspase-3 activation","volume":"601","author":"Wu","year":"2006","journal-title":"Mutat. Res. Mol. Mech. Mutagen."},{"key":"10.1016\/j.bioorg.2021.105031_b0105","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1016\/S0304-3835(97)00321-2","article-title":"Capsaicin can alter the expression of tumor forming-related genes which might be followed by induction of apoptosis of a Korean stomach cancer cell line, SNU-1","volume":"120","author":"Kim","year":"1997","journal-title":"Cancer Lett."},{"key":"10.1016\/j.bioorg.2021.105031_b0110","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/j.cellsig.2013.09.014","article-title":"Capsaicin induces cytotoxicity in pancreatic neuroendocrine tumor cells via mitochondrial action","volume":"26","author":"Skrzypski","year":"2014","journal-title":"Cell. Signal."},{"key":"10.1016\/j.bioorg.2021.105031_b0115","unstructured":"S. Huang, J. Chen, C. Wu, C. Chen, N. Tang, Y. Ho, C. Lo, J. Lin, J. Chung, J. Lin, Capsaicin-induced Apoptosis in Human Hepatoma HepG2 Cells, 174 (2009) 165\u2013174."},{"key":"10.1016\/j.bioorg.2021.105031_b0120","doi-asserted-by":"crossref","DOI":"10.3389\/fmicb.2017.01868","article-title":"Boeravinone B, A Novel Dual Inhibitor of NorA Bacterial Efflux Pump of Staphylococcus aureus and Human P-Glycoprotein, Reduces the Biofilm Formation and Intracellular Invasion of Bacteria","volume":"8","author":"Singh","year":"2017","journal-title":"Front. Microbiol."},{"key":"10.1016\/j.bioorg.2021.105031_b0125","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1016\/j.jconrel.2014.09.027","article-title":"Bioavailability of capsaicin and its implications for drug delivery","volume":"196","author":"Rollyson","year":"2014","journal-title":"J. Control. Release."},{"key":"10.1016\/j.bioorg.2021.105031_b0130","doi-asserted-by":"crossref","first-page":"1253","DOI":"10.3390\/molecules16021253","article-title":"Chemical and pharmacological aspects of capsaicin","volume":"16","author":"De Lourdes Reyes-Escogido","year":"2011","journal-title":"Molecules."},{"key":"10.1016\/j.bioorg.2021.105031_b0135","doi-asserted-by":"crossref","unstructured":"A. Origin, M.F. Kamaruddin, M.Z. Hossain, A.M. Alabsi, medicina The Antiproliferative and Apoptotic Effects of Capsaicin on an Oral Squamous Cancer Cell Line (2019) 1\u201312.","DOI":"10.3390\/medicina55070322"},{"key":"10.1016\/j.bioorg.2021.105031_b0140","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1113\/jphysiol.1964.sp007330","article-title":"Role of the pulmonary arterial baroreceptors in the effects produced by capsaicin in the dog","volume":"170","author":"Coleridge","year":"1964","journal-title":"J. Physiol."},{"key":"10.1016\/j.bioorg.2021.105031_b0145","doi-asserted-by":"crossref","first-page":"1042","DOI":"10.1097\/ICO.0b013e318206cad9","article-title":"Conjunctival Proliferation After a Mild Pepper Spray Injury in a Young Child","volume":"30","author":"Gerber","year":"2011","journal-title":"Cornea."},{"key":"10.1016\/j.bioorg.2021.105031_b0150","doi-asserted-by":"crossref","first-page":"881","DOI":"10.1002\/em.2860070609","article-title":"Mutagenicity of chili extract and capsaicin in short-term tests","volume":"7","author":"Nagabhusan","year":"1985","journal-title":"Environ. Mutagen."},{"key":"10.1016\/j.bioorg.2021.105031_b0155","doi-asserted-by":"crossref","first-page":"3099","DOI":"10.1021\/ci300367a","article-title":"admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties","volume":"52","author":"Cheng","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.bioorg.2021.105031_b0160","doi-asserted-by":"crossref","first-page":"1034","DOI":"10.1021\/ci100104j","article-title":"Estimation of ADME properties with substructure pattern recognition","volume":"50","author":"Shen","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.bioorg.2021.105031_b0165","doi-asserted-by":"crossref","first-page":"W257","DOI":"10.1093\/nar\/gky318","article-title":"ProTox-II: a webserver for the prediction of toxicity of chemicals","volume":"46","author":"Banerjee","year":"2018","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.bioorg.2021.105031_b0170","doi-asserted-by":"crossref","first-page":"362","DOI":"10.3389\/fchem.2018.00362","article-title":"Prediction is a balancing Act: importance of sampling methods to balance sensitivity and specificity of predictive models based on imbalanced chemical data sets","volume":"6","author":"Banerjee","year":"2018","journal-title":"Front. Chem."},{"key":"10.1016\/j.bioorg.2021.105031_b0175","doi-asserted-by":"crossref","first-page":"2077","DOI":"10.1021\/ci900161g","article-title":"Benchmark data set for in silico prediction of Ames mutagenicity","volume":"49","author":"Hansen","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.bioorg.2021.105031_b0180","doi-asserted-by":"crossref","first-page":"1086","DOI":"10.1128\/AAC.37.5.1086","article-title":"Efflux-mediated fluoroquinolone resistance in Staphylococcus aureus","volume":"37","author":"Kaatz","year":"1993","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.bioorg.2021.105031_b0185","doi-asserted-by":"crossref","first-page":"2222","DOI":"10.1128\/AAC.43.9.2222","article-title":"Introduction of a norA Promoter Region Mutation into the Chromosome of a Fluoroquinolone-Susceptible Strain ofStaphylococcus aureus Using Plasmid Integration","volume":"43","author":"Kaatz","year":"1999","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.bioorg.2021.105031_b0190","doi-asserted-by":"crossref","first-page":"2650","DOI":"10.1128\/AAC.39.12.2650","article-title":"Inducible NorA-mediated multidrug resistance in Staphylococcus aureus","volume":"39","author":"Kaatz","year":"1995","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.bioorg.2021.105031_b0195","doi-asserted-by":"crossref","first-page":"206","DOI":"10.1016\/S0924-8579(02)00162-0","article-title":"The multidrug efflux pump NorA is not required for salicylate-induced reduction in drug accumulation by Staphylococcus aureus","volume":"20","author":"Price","year":"2002","journal-title":"Int. J. Antimicrob. Agents."},{"key":"10.1016\/j.bioorg.2021.105031_b0200","doi-asserted-by":"crossref","first-page":"1080","DOI":"10.1093\/infdis\/163.5.1080","article-title":"Mechanisms of Fluoroquinolone Resistance in Staphylococcus aureus","volume":"163","author":"Kaatz","year":"1991","journal-title":"J. Infect. Dis."},{"key":"10.1016\/j.bioorg.2021.105031_b0205","doi-asserted-by":"crossref","first-page":"1319","DOI":"10.1128\/AAC.46.5.1319-1324.2002","article-title":"Antimicrobial activity of quinupristin-dalfopristin combined with other antibiotics against vancomycin-resistant enterococci","volume":"46","author":"Eliopoulos","year":"2002","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.bioorg.2021.105031_b0210","doi-asserted-by":"crossref","first-page":"1079","DOI":"10.1016\/S0025-7125(16)30798-2","article-title":"Antibiotic Combinations","volume":"71","author":"Allan","year":"1987","journal-title":"Med. Clin. North Am."},{"key":"10.1016\/j.bioorg.2021.105031_b0215","doi-asserted-by":"crossref","first-page":"2032","DOI":"10.1128\/AAC.42.8.2032","article-title":"Prevalence of a Putative Efflux Mechanism among Fluoroquinolone-Resistant Clinical Isolates ofStreptococcus pneumoniae","volume":"42","author":"Brenwald","year":"1998","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.bioorg.2021.105031_b0220","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1093\/jac\/43.suppl_3.55","article-title":"Relative potential for selection of fluoroquinolone-resistant Streptococcus pneumoniae strains by levofloxacin: comparison with ciprofloxacin, sparfloxacin and ofloxacin","volume":"43","author":"Drugeon","year":"1999","journal-title":"J. Antimicrob. Chemother."},{"key":"10.1016\/j.bioorg.2021.105031_b0225","doi-asserted-by":"crossref","unstructured":"Maria Feoktistova, Peter Geserick, and Martin Leverkus, Crystal Violet Assay for Determining Viability of Cultured Cells, Cold Spring Harb Protoc. 4(2016) pdb.prot 087379 ; doi:10.1101\/pdb.prot087379.","DOI":"10.1101\/pdb.prot087379"},{"key":"10.1016\/j.bioorg.2021.105031_b0230","doi-asserted-by":"crossref","unstructured":"W. Moore, Schr\u00f6dinger, Cambridge University Press, Cambridge, 2015. doi:10.1017\/CBO9781316424056.","DOI":"10.1017\/CBO9781316424056"},{"key":"10.1016\/j.bioorg.2021.105031_b0235","doi-asserted-by":"crossref","first-page":"4556","DOI":"10.1021\/ct300175w","article-title":"Accurate force field development for modeling conjugated polymers","volume":"8","author":"DuBay","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.bioorg.2021.105031_b0240","doi-asserted-by":"crossref","DOI":"10.2174\/1386207319666160927111347","article-title":"SAnDReS a computational tool for statistical analysis of docking results and development of scoring functions","volume":"19","author":"Xavier","year":"2016","journal-title":"Comb. Chem. High Throughput Screen."},{"key":"10.1016\/j.bioorg.2021.105031_b0245","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","article-title":"Particle mesh Ewald: An N \u22c5log(N) method for Ewald sums in large systems","volume":"98","author":"Darden","year":"1993","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.bioorg.2021.105031_b0250","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1002\/minf.201200169","article-title":"Multiple e-pharmacophore modeling combined with high-throughput virtual screening and docking to identify potential inhibitors of \u03b2-secretase(BACE1)","volume":"32","author":"Palakurti","year":"2013","journal-title":"Mol. Inform."},{"key":"10.1016\/j.bioorg.2021.105031_b0255","doi-asserted-by":"crossref","first-page":"2778","DOI":"10.1021\/ci200227u","article-title":"LigPlot+: Multiple ligand-protein interaction diagrams for drug discovery","volume":"51","author":"Laskowski","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.bioorg.2021.105031_b0260","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","article-title":"UCSF Chimera? A visualization system for exploratory research and analysis","volume":"25","author":"Pettersen","year":"2004","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.bioorg.2021.105031_b0265","doi-asserted-by":"crossref","first-page":"789","DOI":"10.1038\/nchembio.232","article-title":"The role of dynamic conformational ensembles in biomolecular recognition","volume":"5","author":"Boehr","year":"2009","journal-title":"Nat. Chem. Biol."},{"key":"10.1016\/j.bioorg.2021.105031_b0270","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX."},{"key":"10.1016\/j.bioorg.2021.105031_b0275","doi-asserted-by":"crossref","first-page":"1355","DOI":"10.1107\/S0907444904011679","article-title":"PRODRG: a tool for high-throughput crystallography of protein\u2013ligand complexes","volume":"60","author":"Sch\u00fcttelkopf","year":"2004","journal-title":"Acta Crystallogr. Sect. D Biol. Crystallogr."},{"key":"10.1016\/j.bioorg.2021.105031_b0280","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular dynamics with coupling to an external bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.bioorg.2021.105031_b0285","unstructured":"B. Hess, LINCS\u00a0: A Linear Constraint Solver for molecular simulations LINCS\u00a0: A Linear Constraint Solver for Molecular Simulations (1998) 0\u201314. doi:10.1002\/(SICI)1096-987X(199709)18."},{"key":"10.1016\/j.bioorg.2021.105031_b0290","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1089\/cmb.2010.0237","article-title":"Is an intuitive convergence definition of molecular dynamics simulations solely based on the root mean square deviation possible?","volume":"18","author":"Knapp","year":"2011","journal-title":"J. Comput. Biol."},{"key":"10.1016\/j.bioorg.2021.105031_b0295","doi-asserted-by":"crossref","first-page":"D464","DOI":"10.1093\/nar\/gky1004","article-title":"RCSB Protein Data Bank: biological macromolecular structures enabling research and education in fundamental biology, biomedicine, biotechnology and energy","volume":"47","author":"Burley","year":"2019","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.bioorg.2021.105031_b0300","doi-asserted-by":"crossref","unstructured":"J. Martin, G. Letellier, A. Marin, J. Taly, A.G. De Brevern, J. Gibrat, Protein secondary structure assignment revisited\u00a0: a detailed analysis of different assignment methods 17 (2005) 1\u201317. doi:10.1186\/1472-6807-5-17.","DOI":"10.1186\/1472-6807-5-17"},{"issue":"2019","key":"10.1016\/j.bioorg.2021.105031_b0305","doi-asserted-by":"crossref","first-page":"D1102","DOI":"10.1093\/nar\/gky1033","article-title":"PubChem, update: improved access to chemical data","volume":"47","author":"Kim","year":"2019","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.bioorg.2021.105031_b0310","unstructured":"N.O. Boyle, Open Babel: Access and interconvert chemical information. Open Babel development team and NextMove Software. Cambridge, UK, 2013."}],"container-title":["Bioorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045206821004089?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045206821004089?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,9,23]],"date-time":"2025-09-23T08:19:34Z","timestamp":1758615574000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0045206821004089"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,8]]},"references-count":62,"alternative-id":["S0045206821004089"],"URL":"https:\/\/doi.org\/10.1016\/j.bioorg.2021.105031","relation":{},"ISSN":["0045-2068"],"issn-type":[{"value":"0045-2068","type":"print"}],"subject":[],"published":{"date-parts":[[2021,8]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"1,3,4-oxadiazole conjugates of capsaicin as potent NorA efflux pump inhibitors of Staphylococcus aureus","name":"articletitle","label":"Article Title"},{"value":"Bioorganic Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.bioorg.2021.105031","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2021 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"105031"}}