{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T15:24:13Z","timestamp":1786980253643,"version":"build-2736575974"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"22","license":[{"start":{"date-parts":[[2022,5,24]],"date-time":"2022-05-24T00:00:00Z","timestamp":1653350400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002742","name":"Banaras Hindu University","doi-asserted-by":"publisher","award":["BHU\/IMS\/AS\/42872"],"award-info":[{"award-number":["BHU\/IMS\/AS\/42872"]}],"id":[{"id":"10.13039\/501100002742","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2022,6,7]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The histone acetylation\u2013deacetylation at lysine regulates the functions of many cellular proteins. An increased expression of HDAC6 can cause an increased amount of deacetylated histones, which leads to an inhibition of gene expression and has been associated with cancer cell proliferation. The present study screened the ZINC database to find novel HDAC6 inhibitors using virtual high-throughput screening techniques. The docking score, free energy, and binding pattern of the complexes were used to select a best ligand for further study. Molecular dynamic simulations, binding interactions, and the stability of docked conformations were investigated. Several parameters that determine protein\u2013ligand interactions, such as root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), radius of gyration (Rg), and binding pattern, were observed. Hydrogen bonds were observed at His 573 and Gly 582 after a 150 ns simulation with identified compound ZINC000002845205, and they were similar to known inhibitor Panobinostat. The molecular mechanics with generalised Born and surface area solvation (MM\/GBSA) free energy was comparable to known inhibitor Panobinostat. ZINC000002845205 qualifies drug-likeness according to Lipinski\u2019s rule-of-five, rule-of-three, and the World Drug Index (WDI)-like rule, but there is one violation in the lead-like rule.<\/jats:p>","DOI":"10.1021\/acsomega.2c01572","type":"journal-article","created":{"date-parts":[[2022,5,24]],"date-time":"2022-05-24T13:57:03Z","timestamp":1653400623000},"page":"18786-18794","source":"Crossref","is-referenced-by-count":10,"title":["Discovery of Histone Deacetylase Inhibitor Using Molecular\nModeling and Free Energy Calculations"],"prefix":"10.1021","volume":"7","author":[{"given":"Abha","family":"Mishra","sequence":"first","affiliation":[{"name":"Indian Institute of Technology (BHU) , , ,","place":["Varanasi, India, 221005"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3734-9068","authenticated-orcid":true,"given":"Amit","family":"Singh","sequence":"additional","affiliation":[{"name":"Banaras Hindu University , , ,","place":["Varanasi, India, 221005"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2022,5,24]]},"reference":[{"key":"2026081710184260400_cit1","doi-asserted-by":"publisher","first-page":"1364","DOI":"10.1093\/ije\/dyu273","article-title":"Epigenetics\nand depressive disorders:\nA review of current progress and future directions","volume":"44","author":"Januar","year":"2015","journal-title":"Int. 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