{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,2]],"date-time":"2026-04-02T16:29:07Z","timestamp":1775147347521,"version":"3.50.1"},"reference-count":66,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2023,3,27]],"date-time":"2023-03-27T00:00:00Z","timestamp":1679875200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Princess Nourah bint Abdulrahman University Researchers Supporting Project","award":["PNURSP2023R402"],"award-info":[{"award-number":["PNURSP2023R402"]}]},{"name":"Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia","award":["PNURSP2023R402"],"award-info":[{"award-number":["PNURSP2023R402"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Over the past few years, COVID-19 has caused widespread suffering worldwide. There is great research potential in this domain and it is also necessary. The main objective of this study was to identify potential inhibitors against acid sphingomyelinase (ASM) in order to prevent coronavirus infection. Experimental studies revealed that SARS-CoV-2 causes activation of the acid sphingomyelinase\/ceramide pathway, which in turn facilitates the viral entry into the cells. The objective was to inhibit acid sphingomyelinase activity in order to prevent the cells from SARS-CoV-2 infection. Previous studies have reported functional inhibitors against ASM (FIASMAs). These inhibitors can be exploited to block the entry of SARS-CoV-2 into the cells. To achieve our objective, a drug library containing 257 functional inhibitors of ASM was constructed. Computational molecular docking was applied to dock the library against the target protein (PDB: 5I81). The potential binding site of the target protein was identified through structural alignment with the known binding pocket of a protein with a similar function. AutoDock Vina was used to carry out the docking steps. The docking results were analyzed and the inhibitors were screened based on their binding affinity scores and ADME properties. Among the 257 functional inhibitors, Dutasteride, Cepharanthine, and Zafirlukast presented the lowest binding affinity scores of \u22129.7, \u22129.6, and \u22129.5 kcal\/mol, respectively. Furthermore, computational ADME analysis of these results revealed Cepharanthine and Zafirlukast to have non-toxic properties. To further validate these findings, the top two inhibitors in complex with the target protein were subjected to molecular dynamic simulations at 100 ns. The molecular interactions and stability of these compounds revealed that these inhibitors could be a promising tool for inhibiting SARS-CoV-2 infection.<\/jats:p>","DOI":"10.3390\/molecules28072989","type":"journal-article","created":{"date-parts":[[2023,3,28]],"date-time":"2023-03-28T01:41:34Z","timestamp":1679967694000},"page":"2989","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Repurposing FIASMAs against Acid Sphingomyelinase for COVID-19: A Computational Molecular Docking and Dynamic Simulation Approach"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-5666-0109","authenticated-orcid":false,"given":"Aliza","family":"Naz","sequence":"first","affiliation":[{"name":"National Center for Bioinformatics, Quaid-i-Azam University, Islamabad 45320, Pakistan"},{"name":"Department of Bioinformatics and Biotechnology, International Islamic University, Islamabad 44000, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sumbul","family":"Asif","sequence":"additional","affiliation":[{"name":"Department of Bioinformatics and Biotechnology, International Islamic University, Islamabad 44000, Pakistan"},{"name":"School of Interdisciplinary Engineering and Sciences, National University of Sciences and Technology, Islamabad 44000, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7071-8710","authenticated-orcid":false,"given":"Khairiah Mubarak","family":"Alwutayd","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sara","family":"Sarfaraz","sequence":"additional","affiliation":[{"name":"Department of Bioinformatics, Kohsar University Murree, Murree 47150, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4998-937X","authenticated-orcid":false,"given":"Sumra Wajid","family":"Abbasi","sequence":"additional","affiliation":[{"name":"Department of Biological Sciences, National University of Medical Sciences, Rawalpindi 46000, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2731-0490","authenticated-orcid":false,"given":"Asim","family":"Abbasi","sequence":"additional","affiliation":[{"name":"Department of Environmental Sciences, Kohsar University Murree, Murree 47150, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abdulkareem M.","family":"Alenazi","sequence":"additional","affiliation":[{"name":"Pediatric Senior Registrar, King Salman Armed Forces Hospital in Northwestern Region (KSAFH), Tabuk 47512, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6325-3393","authenticated-orcid":false,"given":"Mohamed E.","family":"Hasan","sequence":"additional","affiliation":[{"name":"Bioinformatic Department, Genetic Engineering and Biotechnology Research Institute, University of Sadat City, Sadat City 32897, Egypt"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,3,27]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"105951","DOI":"10.1016\/j.ijantimicag.2020.105951","article-title":"Coronavirus disease 2019 (COVID-19): Current status and future perspectives","volume":"55","author":"Li","year":"2020","journal-title":"Int. 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