{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T03:24:41Z","timestamp":1781234681257,"version":"3.54.1"},"reference-count":75,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2022,11,28]],"date-time":"2022-11-28T00:00:00Z","timestamp":1669593600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Coronavirus Disease-2019 (COVID-19) is a highly contagious disease caused by Severe Acute Respiratory Syndrome-Coronavirus-2 (SARS-CoV-2). The World Health Organization (WHO) classified the disease a as global public health hazard on 11 March 2020. Currently, there are no adequate measures to combat viral infections, including COVID-19, and the medication guidelines for the management of COVID-19 are dependent on previous findings from SARS-CoV and MERS-CoV research. Natural products have achieved widespread acceptance around the world as a means of enhancing healthcare and disease prevention. Plants are a potential source of antiviral factors such as flavonoids, phenolic acids, terpenoids, and others. Some of these agents exhibit a broad spectrum of antiviral activity. This study aimed to screen herbal leads for possible inhibitors of the SARS-CoV-2 ADP Ribose Phosphatase enzyme (ARP). Guggulsterone was found to be highly stabilized within the active site of the viral ARP enzyme by molecular dynamic simulation with very little fluctuation throughout the simulation timeframe of 100 ns. Thus, guggulsterone can be further used to develop a safe and competent medication for evolving therapy against SARS-CoV-2 in post-preclinical and clinical trials.<\/jats:p>","DOI":"10.3390\/molecules27238287","type":"journal-article","created":{"date-parts":[[2022,11,28]],"date-time":"2022-11-28T07:38:49Z","timestamp":1669621129000},"page":"8287","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":36,"title":["Computational Bioprospecting Guggulsterone against ADP Ribose Phosphatase of SARS-CoV-2"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8616-3825","authenticated-orcid":false,"given":"Mateusz","family":"Kciuk","sequence":"first","affiliation":[{"name":"Department of Molecular Biotechnology and Genetics, University of Lodz, 90-237 Lodz, Poland"},{"name":"Doctoral School of Exact and Natural Sciences, University of Lodz, 90-237 Lodz, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4037-5475","authenticated-orcid":false,"given":"Somdutt","family":"Mujwar","sequence":"additional","affiliation":[{"name":"Chitkara College of Pharmacy, Chitkara University, Chandigarh 140401, Punjab, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1646-9420","authenticated-orcid":false,"given":"Isha","family":"Rani","sequence":"additional","affiliation":[{"name":"Spurthy College of Pharmacy, Marasur Gate, Bengaluru 562106, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9694-8151","authenticated-orcid":false,"given":"Kavita","family":"Munjal","sequence":"additional","affiliation":[{"name":"Department of Pharmacognosy, M.M. College of Pharmacy, Maharishi Markandeshwar (Deemed to Be University) Mullana, Ambala 133207, Haryana, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Adrianna","family":"Gieleci\u0144ska","sequence":"additional","affiliation":[{"name":"Department of Molecular Biotechnology and Genetics, University of Lodz, 90-237 Lodz, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2859-9839","authenticated-orcid":false,"given":"Renata","family":"Kontek","sequence":"additional","affiliation":[{"name":"Department of Molecular Biotechnology and Genetics, University of Lodz, 90-237 Lodz, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2389-0563","authenticated-orcid":false,"given":"Kamal","family":"Shah","sequence":"additional","affiliation":[{"name":"Institute of Pharmaceutical Research, GLA University, Mathura 281406, Uttar Pradesh, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"117477","DOI":"10.1016\/j.lfs.2020.117477","article-title":"Anti-HCV, nucleotide inhibitors, repurposing against COVID-19","volume":"248","author":"Elfiky","year":"2020","journal-title":"Life Sci."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"117592","DOI":"10.1016\/j.lfs.2020.117592","article-title":"Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir against SARS-CoV-2 RNA dependent RNA polymerase (RdRp): A molecular docking study","volume":"253","author":"Elfiky","year":"2020","journal-title":"Life Sci."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1016\/j.cell.2020.02.052","article-title":"SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor","volume":"181","author":"Hoffmann","year":"2020","journal-title":"Cell"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"320","DOI":"10.1016\/j.jpha.2020.04.008","article-title":"Structural elucidation of SARS-CoV-2 vital proteins: Computational methods reveal potential drug candidates against main protease, Nsp12 polymerase and Nsp13 helicase","volume":"10","author":"Mirza","year":"2020","journal-title":"J. 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