Discovery of thiadiazole-based small-molecule inhibitors of SARS-CoV-2 spike-ACE2 interaction through integrated computational prediction and experimental validation.

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Title: Discovery of thiadiazole-based small-molecule inhibitors of SARS-CoV-2 spike-ACE2 interaction through integrated computational prediction and experimental validation.
Authors: Gul Z; Department of Biotechnology and Genetic Engineering, Hazara University, Mansehra, 21300, Pakistan., Shahid SA; Natural and Medical Sciences Research Center, University of Nizwa, Birkat Al-Mouz, Nizwa, 616, Oman.; Department of Biotechnology, Faculty of Biological Sciences, Quaid-i-Azam University, Islamabad, 45320, Pakistan., Abid OU; Department of Chemistry, Hazara University, Mansehra, 21300, Pakistan., Waqas M; Department of Biotechnology and Genetic Engineering, Hazara University, Mansehra, 21300, Pakistan., Rafique S; National Centre of Excellence in Molecular Biology (CEMB), University of the Punjab, Lahore, 54590, Pakistan., Al-Sabri AE; Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia. aalsabri@ksu.edu.sa., Sardar A; Department of Chemistry, Fatima Jinnah Women University Rawalpindi, Rawalpindi, 46000, Pakistan., Alkhuriji AF; Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia., Al-Malahi NM; Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia., Irfan M; ASRT, Inc., Atlanta, Georgia, 30303, USA., Ali A; Department of Biotechnology and Genetic Engineering, Hazara University, Mansehra, 21300, Pakistan. amjad.genetics@hu.edu.pk.
Source: Scientific reports [Sci Rep] 2026 Jan 02; Vol. 16 (1), pp. 1200. Date of Electronic Publication: 2026 Jan 02.
Publication Type: Journal Article
Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE
Database: MEDLINE Ultimate
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ISSN:2045-2322
DOI:10.1038/s41598-025-30881-x