{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,18]],"date-time":"2026-06-18T20:56:45Z","timestamp":1781816205263,"version":"3.54.5"},"reference-count":28,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/100022865","name":"Dar Al Uloom University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100022865","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2026,10]]},"DOI":"10.1016\/j.compbiolchem.2026.109098","type":"journal-article","created":{"date-parts":[[2026,4,26]],"date-time":"2026-04-26T22:25:55Z","timestamp":1777242355000},"page":"109098","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"P1","title":["\u201cMultiscale computational analysis guided discovery of a multitarget antitubercular ligand from Oxalis corniculata Linn.\u201d"],"prefix":"10.1016","volume":"124","author":[{"given":"Shaik","family":"Mallika","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vadivel","family":"K","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"B. Solomon Sunder","family":"Raj","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sunil Kumar","family":"Kadiri","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109098_bib1","first-page":"364","article-title":"Phytochemical and pharmacological properties of Oxalis corniculata: a review","volume":"3","author":"Absar","year":"2024","journal-title":"Trop. J. Phytochem. Pharm. Sci."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109098_bib2","doi-asserted-by":"crossref","first-page":"611","DOI":"10.1007\/s13197-015-2062-2","article-title":"A comparative study on the in vitro antioxidant activity of tocopherol and extracts from rosemary and Ferulago angulata on oil oxidation during deep frying of potato slices","volume":"53","author":"Alizadeh","year":"2016","journal-title":"J. Food Sci. Technol."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109098_bib3","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3390\/aichem1010001","article-title":"Presenting GAELLE: An Online Genetic Algorithm for Electronic Landscapes Exploration of Reactive Conformers","volume":"1","author":"Aroule","year":"2025","journal-title":"AI Chem."},{"key":"10.1016\/j.compbiolchem.2026.109098_bib4","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1016\/j.sajb.2025.04.021","article-title":"N. Plant-based multi-target directed antitubercular ligand identification from Ipomea sepiaria with application of bioinformatics methodology","volume":"181","author":"Asra","year":"2025","journal-title":"South Afr. J. Bot."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109098_bib5","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1016\/j.tiv.2014.09.014","article-title":"Cell viability assessment using the Alamar blue assay: a comparison of 2D and 3D cell culture models","volume":"29","author":"Bonnier","year":"2015","journal-title":"Toxicol. Vitr."},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.109098_bib6","doi-asserted-by":"crossref","first-page":"9663","DOI":"10.1007\/s00289-021-03967-5","article-title":"DFT investigation of Percyanation effect of coronene molecule: comparative study with their Perhalogenated counterparts","volume":"79","author":"Bouba","year":"2022","journal-title":"Polym. Bull."},{"issue":"12","key":"10.1016\/j.compbiolchem.2026.109098_bib7","doi-asserted-by":"crossref","first-page":"3284","DOI":"10.1021\/ci500467k","article-title":"iLOGP: a simple, robust, and efficient description of n-octanol\/water partition coefficient for drug design using the GB\/SA approach","volume":"54","author":"Daina","year":"2014","journal-title":"J. Chem. Inf. Model."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109098_bib8","article-title":"Bedaquiline: a novel diarylquinoline for multidrug-resistant pulmonary tuberculosis","volume":"14","author":"Deshkar","year":"2022","journal-title":"Cureus"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109098_bib9","doi-asserted-by":"crossref","first-page":"123","DOI":"10.21608\/jdea.2025.396558.1065","article-title":"Effect of Drying Methods on the Chemical Composition, Bioactive Compounds and Antioxidant Activity of Nettle Leaves","volume":"5","author":"Eltabakh","year":"2025","journal-title":"J. Desert Environ. Agric."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109098_bib10","doi-asserted-by":"crossref","first-page":"1251","DOI":"10.1021\/acs.accounts.0c00813","article-title":"Fuzziness and frustration in the energy landscape of protein folding, function, and assembly","volume":"54","author":"Gianni","year":"2021","journal-title":"Acc. Chem. Res."},{"key":"10.1016\/j.compbiolchem.2026.109098_bib11","doi-asserted-by":"crossref","DOI":"10.7717\/peerj.6384","article-title":"The origin of Oxalis corniculata L","volume":"7","author":"Groom","year":"2019","journal-title":"PeerJ"},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.109098_bib12","doi-asserted-by":"crossref","first-page":"4896","DOI":"10.1039\/D3NJ05476D","article-title":"Quantifying the hydrogen-bond propensity of drugs and their relationship with Lipinski's rule of five","volume":"48","author":"Haritha","year":"2024","journal-title":"N. J. Chem."},{"issue":"26","key":"10.1016\/j.compbiolchem.2026.109098_bib13","first-page":"4659","article-title":"Application of the Alamar blue assay to determine the susceptibility to anti-tuberculosis pharmaceuticals","volume":"5","author":"de Jes\u00fas Alba-Romero","year":"2011","journal-title":"Afr. J. Microbiol. Res."},{"issue":"17","key":"10.1016\/j.compbiolchem.2026.109098_bib14","doi-asserted-by":"crossref","first-page":"6339","DOI":"10.3390\/ijms21176339","article-title":"Advances in molecular dynamics simulations and enhanced sampling methods for the study of protein systems","volume":"21","author":"Lazim","year":"2020","journal-title":"Int. J. Mol. Sci."},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109098_bib15","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":"10.1016\/j.compbiolchem.2026.109098_bib16","doi-asserted-by":"crossref","first-page":"34","DOI":"10.1016\/j.addr.2016.04.029","article-title":"Rule of five in 2015 and beyond: Target and ligand structural limitations, ligand chemistry structure and drug discovery project decisions","volume":"101","author":"Lipinski","year":"2016","journal-title":"Adv. Drug Deliv. Rev."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109098_bib17","article-title":"Cinnamic acid derivatives as potential matrix metalloproteinase-9 inhibitors: molecular docking and dynamics simulations","volume":"21","author":"Malekipour","year":"2023","journal-title":"Genom. Inf."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109098_bib18","doi-asserted-by":"crossref","first-page":"248","DOI":"10.1016\/j.ijpddr.2017.05.003","article-title":"The rule of five should not impede anti-parasitic drug development","volume":"7","author":"McKerrow","year":"2017","journal-title":"International Journal Parasitology Drugs Drug Resistance"},{"key":"10.1016\/j.compbiolchem.2026.109098_bib19","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","article-title":"Open Babel: An open chemical toolbox","volume":"3","author":"O'Boyle","year":"2011","journal-title":"J. Chemin.-."},{"issue":"51","key":"10.1016\/j.compbiolchem.2026.109098_bib20","doi-asserted-by":"crossref","first-page":"10822","DOI":"10.1021\/acs.jpcb.2c05367","article-title":"Number of hydrogen bonds per unit solvent accessible surface area: a descriptor of functional states of proteins","volume":"126","author":"Pal","year":"2022","journal-title":"J. Phys. Chem. B"},{"issue":"9","key":"10.1016\/j.compbiolchem.2026.109098_bib21","doi-asserted-by":"crossref","first-page":"4066","DOI":"10.1021\/acs.jmedchem.5b00104","article-title":"pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures","volume":"58","author":"Pires","year":"2015","journal-title":"J. Med. Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109098_bib22","doi-asserted-by":"crossref","first-page":"1","DOI":"10.2174\/157341208783497597","article-title":"Protein-ligand docking: A review of recent advances and future perspectives","volume":"4","author":"Pujadas","year":"2008","journal-title":"Curr. Pharm. Anal."},{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109098_bib23","doi-asserted-by":"crossref","first-page":"1181","DOI":"10.2174\/1386207324666210813121431","article-title":"A review on phyto-pharmacology of Oxalis corniculata","volume":"25","author":"Sarfraz","year":"2022","journal-title":"Comb. Chem. & High. Throughput Screen."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109098_bib24","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1007\/s10822-010-9352-6","article-title":"Ligand docking and binding site analysis with PyMOL and Autodock\/Vina","volume":"24","author":"Seeliger","year":"2010","journal-title":"J. Comput. Aided Mol. Des."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109098_bib25","first-page":"6","article-title":"Phytochemistry, pharmacology and therapeutic application of Oxalis corniculata Linn.\u2013a review","volume":"6","author":"Sharma","year":"2014","journal-title":"Int J. Pharm. Pharm. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109098_bib26","series-title":"InComputer-aided drug design","first-page":"133","article-title":"Molecular dynamics simulation of protein and protein\u2013ligand complexes","author":"Shukla","year":"2020"},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.109098_bib27","doi-asserted-by":"crossref","first-page":"3315","DOI":"10.1021\/jm051197e","article-title":"MolDock: a new technique for high-accuracy molecular docking","volume":"49","author":"Thomsen","year":"2006","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109098_bib28","series-title":"Essentials of pharmacology for dentistry","author":"Tripathi","year":"2020"}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126002239?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126002239?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,6,18]],"date-time":"2026-06-18T20:24:42Z","timestamp":1781814282000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126002239"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10]]},"references-count":28,"alternative-id":["S1476927126002239"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109098","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2026,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"\u201cMultiscale computational analysis guided discovery of a multitarget antitubercular ligand from Oxalis corniculata Linn.\u201d","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109098","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109098"}}