{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T16:57:04Z","timestamp":1792083424108,"version":"4.4.0"},"reference-count":94,"publisher":"Public Library of Science (PLoS)","issue":"1","license":[{"start":{"date-parts":[[2024,1,16]],"date-time":"2024-01-16T00:00:00Z","timestamp":1705363200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"the Deanship of Scientific Research, Imam Mohammad Ibn Saud Islamic University (IM-SIU), Saudi Arabia"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS ONE"],"abstract":"<jats:p>\n                    Several studies have revealed that SARS-CoV-2 damages brain function and produces significant neurological disability. The SARS-CoV-2 coronavirus, which causes COVID-19, may infect the heart, kidneys, and brain. Recent research suggests that monoamine oxidase B (MAO-B) may be involved in metabolomics variations in delirium-prone individuals and severe SARS-CoV-2 infection. In light of this situation, we have employed a variety of computational to develop suitable QSAR model using PyDescriptor and genetic algorithm-multilinear regression (GA-MLR) models (R\n                    <jats:sup>2<\/jats:sup>\n                    = 0.800\u2013793, Q\n                    <jats:sup>2<\/jats:sup>\n                    <jats:sub>LOO<\/jats:sub>\n                    = 0.734\u20130.727, and so on) on the data set of 106 molecules whose anti-SARS-CoV-2 activity was empirically determined. QSAR models generated follow OECD standards and are predictive. QSAR model descriptors were also observed in x-ray-resolved structures. After developing a QSAR model, we did a QSAR-based virtual screening on an in-house database of 200 compounds and found a potential hit molecule. The new hit\u2019s docking score (-8.208 kcal\/mol) and\n                    <jats:sub>P<\/jats:sub>\n                    IC\n                    <jats:sub>50<\/jats:sub>\n                    (7.85 M) demonstrated a significant affinity for SARS-CoV-2\u2019s main protease. Based on post-covid neurodegenerative episodes in Alzheimer\u2019s and Parkinson\u2019s-like disorders and MAO-B\u2019s role in neurodegeneration, the initially disclosed hit for the SARS-CoV-2 main protease was repurposed against the MAO-B receptor using receptor-based molecular docking, which yielded a docking score of -12.0 kcal\/mol. This shows that the compound that inhibits SARS-CoV-2\u2019s primary protease may bind allosterically to the MAO-B receptor. We then did molecular dynamic simulations and MMGBSA tests to confirm molecular docking analyses and quantify binding free energy. The drug-receptor complex was stable during the 150-ns MD simulation. The first computational effort to show in-silico inhibition of SARS-CoV-2 Mpro and allosteric interaction of novel inhibitors with MAO-B in post-covid neurodegenerative symptoms and other disorders. The current study seeks a novel compound that inhibits SAR\u2019s COV-2 Mpro and perhaps binds MAO-B allosterically. Thus, this study will enable scientists design a new SARS-CoV-2 Mpro that inhibits the MAO-B receptor to treat post-covid neurological illness.\n                  <\/jats:p>","DOI":"10.1371\/journal.pone.0286848","type":"journal-article","created":{"date-parts":[[2024,1,16]],"date-time":"2024-01-16T13:26:01Z","timestamp":1705411561000},"page":"e0286848","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":5,"title":["RETRACTED: Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro\u2019s revealed allosteric binding\u00a0with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder"],"prefix":"10.1371","volume":"19","author":[{"given":"Magdi E. A.","family":"Zaki","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sami A.","family":"AL-Hussain","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aamal A.","family":"Al-Mutairi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdul","family":"Samad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vijay H.","family":"Masand","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rahul G.","family":"Ingle","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vivek Digamber","family":"Rathod","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1703-8895","authenticated-orcid":true,"given":"Nikita Maruti","family":"Gaikwad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Summya","family":"Rashid","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pravin N.","family":"Khatale","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pramod V.","family":"Burakale","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3563-6642","authenticated-orcid":true,"given":"Rahul D.","family":"Jawarkar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"340","published-online":{"date-parts":[[2024,1,16]]},"reference":[{"key":"pone.0286848.ref001","article-title":"Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2): An Update.","author":"M 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