{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T20:26:55Z","timestamp":1792009615474,"version":"4.4.0"},"reference-count":54,"publisher":"Wiley","issue":"24","license":[{"start":{"date-parts":[[2021,7,2]],"date-time":"2021-07-02T00:00:00Z","timestamp":1625184000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/100008901","name":"College of Pharmacy","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100008901","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004728","name":"VIT University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004728","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2021,9,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Drug resistance in tuberculosis is major threat to human population. In the present investigation, we aimed to identify novel and potent benzimidazole molecules to overcome the resistance management. A series of 20 benzimidazole derivatives were examined for its activity as selective antitubercular agents. Initially, AutodockVina algorithm was performed to assess the efficacy of the molecules. The results are further enriched by redocking by means of Glide algorithm. The binding free energies of the compounds were then calculated by MM\u2010generalized\u2010born surface area method. Molecular docking studies elucidated that benzimidazole derivatives has revealed formation of hydrogen bond and strong binding affinity in the active site of\n                    <jats:italic>Mycobacterium tuberculosis<\/jats:italic>\n                    protein. Note that ARG308, GLY189, VAL312, LEU403, and LEU190 amino acid residues of\n                    <jats:italic>Mycobacterium tuberculosis<\/jats:italic>\n                    protein PrpR are involved in binding with ligands of benzimidazoles. Interestingly, the ligands exhibited same binding potential to the active site of protein complex PrpR in both the docking programs. In essence, the result portrays that benzimidazole derivatives such as\n                    <jats:bold>1p<\/jats:bold>\n                    ,\n                    <jats:bold>1q<\/jats:bold>\n                    , and\n                    <jats:bold>1\u00a0t<\/jats:bold>\n                    could be potent and selective antitubercular agents than the standard drug isoniazid. These compounds were then subjected to molecular dynamics simulation to validate the dynamics activity of the compounds against PrpR. Finally, the inhibitory behavior of compounds was predicted using a machine learning algorithm trained on a data collection of 15,000 compounds utilizing graph\u2010based signatures. Overall, the study concludes that designed benzimidazoles can be employed as antitubercular agents. Indeed, the results are helpful for the experimental biologists to develop safe and non\u2010toxic drugs against tuberculosis.\n                  <\/jats:p>","DOI":"10.1002\/jcc.26712","type":"journal-article","created":{"date-parts":[[2021,7,2]],"date-time":"2021-07-02T23:23:33Z","timestamp":1625268213000},"page":"1736-1749","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":45,"title":["Exploration of potential inhibitors for tuberculosis via structure\u2010based drug design, molecular docking, and molecular dynamics simulation studies"],"prefix":"10.1002","volume":"42","author":[{"given":"Sreerama","family":"Rajasekhar","sequence":"first","affiliation":[{"name":"Department of Chemistry, School of Advanced Science Vellore Institute of Technology  Vellore India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ramanathan","family":"Karuppasamy","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, School of BioSciences and Technology Vellore Institute of Technology  Vellore Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7555-9322","authenticated-orcid":false,"given":"Kaushik","family":"Chanda","sequence":"additional","affiliation":[{"name":"Department of Chemistry, School of Advanced Science Vellore Institute of Technology  Vellore India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2021,7,2]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.rmed.2006.08.006"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.arabjc.2015.09.003"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1472-9792(02)00058-6"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.2174\/1570179413666160818151932"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2013.03.049"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2014.06.043"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2016.11.014"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2017.10.061"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10096-013-2023-5"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2014.09.008"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm500563g"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201300271"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1111\/jam.12940"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm401204g"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm5003028"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1080\/14756366.2018.1484733"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2017.05.019"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2008.09.096"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2008.02.077"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2019.103482"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-21141-2"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13065-017-0295-z"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkz724"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.2174\/138620712799361825"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja504810z"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00491"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.2174\/157340911796504323"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1038\/nbt1338"},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12013-016-0774-1"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12013-019-00887-0"},{"key":"e_1_2_7_32_1","doi-asserted-by":"publisher","DOI":"10.1007\/s13337-021-00666-7"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscombsci.0c00083"},{"key":"e_1_2_7_34_1","first-page":"99","volume":"201","author":"Liu W. 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