{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,23]],"date-time":"2025-12-23T23:00:50Z","timestamp":1766530850230,"version":"build-2065373602"},"reference-count":42,"publisher":"MDPI AG","issue":"21","license":[{"start":{"date-parts":[[2021,10,28]],"date-time":"2021-10-28T00:00:00Z","timestamp":1635379200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Taif University Researchers Supporting Project","award":["TURSP-2020\/296"],"award-info":[{"award-number":["TURSP-2020\/296"]}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21576099"],"award-info":[{"award-number":["21576099"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"S&amp;T projects of Guangdong Province","award":["2017B020207001 and 2015A030312001"],"award-info":[{"award-number":["2017B020207001 and 2015A030312001"]}]},{"DOI":"10.13039\/501100013314","name":"111 Project","doi-asserted-by":"publisher","award":["B17018"],"award-info":[{"award-number":["B17018"]}],"id":[{"id":"10.13039\/501100013314","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Vibrio cholerae causes the diarrheal disease cholera which affects millions of people globally. The outer membrane protein U (OmpU) is the outer membrane protein that is most prevalent in V. cholerae and has already been recognized as a critical component of pathogenicity involved in host cell contact and as being necessary for the survival of pathogenic V. cholerae in the host body. Computational approaches were used in this study to screen a total of 37,709 natural compounds from the traditional Chinese medicine (TCM) database against the active site of OmpU. Following a sequential screening of the TCM database, we report three lead compounds\u2014ZINC06494587, ZINC85510056, and ZINC95910434\u2014that bind strongly to OmpU, with binding affinity values of \u22128.92, \u22128.12, and \u22128.78 kcal\/mol, which were higher than the control ligand (\u22127.0 kcal\/mol). To optimize the interaction, several 100 ns molecular dynamics simulations were performed, and the resulting complexes were shown to be stable in their vicinity. Additionally, these compounds were predicted to have good drug-like properties based on physicochemical properties and ADMET assessments. This study suggests that further research be conducted on these compounds to determine their potential use as cholera disease treatment.<\/jats:p>","DOI":"10.3390\/molecules26216517","type":"journal-article","created":{"date-parts":[[2021,10,28]],"date-time":"2021-10-28T23:51:36Z","timestamp":1635465096000},"page":"6517","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Identification of Potent Natural Resource Small Molecule Inhibitor to Control Vibrio cholera by Targeting Its Outer Membrane Protein U: An In Silico Approach"],"prefix":"10.3390","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7680-8423","authenticated-orcid":false,"given":"Abdul","family":"Rahaman","sequence":"first","affiliation":[{"name":"College of Food Science and Engineering, Foshan University, Foshan 528231, China"},{"name":"School of Food Science and Engineering, South China University of Technology, Guangzhou 510641, China"},{"name":"Overseas Expertise Introduction Centre for Discipline Innovation of Food Nutrition and Human Health (111 Centre), Guangzhou 510641, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abdulraheem Ali","family":"Almalki","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, P.O. Box Number 11099, Taif 21944, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Misbahuddin M.","family":"Rafeeq","sequence":"additional","affiliation":[{"name":"Department of Pharmacology, Faculty of Medicine, Rabigh, King Abdulaziz University, Jeddah 21589, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Omar","family":"Akhtar","sequence":"additional","affiliation":[{"name":"Department of Medicine, Tbilisi State Medical University, Tbilisi 0177, Georgia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8597-6015","authenticated-orcid":false,"given":"Farah","family":"Anjum","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, P.O. Box Number 11099, Taif 21944, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2931-296X","authenticated-orcid":false,"given":"Mutaib M.","family":"Mashraqi","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ziaullah M.","family":"Sain","sequence":"additional","affiliation":[{"name":"Department of Microbiology, Faculty of Medicine, Rabigh, King Abduaziz University, Jeddah 21589, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7134-663X","authenticated-orcid":false,"given":"Ahmad","family":"Alzamami","sequence":"additional","affiliation":[{"name":"Clinical Laboratory Science Department, College of Applied Medical Science, Shaqra University, Shaqra 11961, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Varish","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Health Information Technology Department, Faculty of Applied Studies, King Abdulaziz University, Jeddah 21589, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xin-An","family":"Zeng","sequence":"additional","affiliation":[{"name":"College of Food Science and Engineering, Foshan University, Foshan 528231, China"},{"name":"School of Food Science and Engineering, South China University of Technology, Guangzhou 510641, China"},{"name":"Overseas Expertise Introduction Centre for Discipline Innovation of Food Nutrition and Human Health (111 Centre), Guangzhou 510641, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5525-708X","authenticated-orcid":false,"given":"Qazi Mohammad Sajid","family":"Jamal","sequence":"additional","affiliation":[{"name":"Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah 52741, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2021,10,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Ali, M., Nelson, A.R., Lopez, A.L., and Sack, D.A. 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