Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource An in-silico pharmacophore-based molecular docking study to evaluate the inhibitory potentials of novel fungal triterpenoid Astrakurkurone analogues against a hypothetical mutated main protease of SARS-CoV-2 virus Subject The topic of the resource COVID 19; MD Simulation; Phytochemicals; Principal component analysis; ZINC compounds Description An account of the resource Background: The main protease is an important structural protein of SARS-CoV-2, essential for its survivability inside a human host. Considering current vaccines' limitations and the absence of approved therapeutic targets, Mpro may be regarded as the potential candidate drug target. Novel fungal phytocompound Astrakurkurone may be studied as the potential Mpro inhibitor, considering its medicinal properties reported elsewhere. Methods: In silico molecular docking was performed with Astrakurkurone and its twenty pharmacophore-based analogues against the native Mpro protein. A hypothetical Mpro was also constructed with seven mutations and targeted by Astrakurkurone and its analogues. Furthermore, multiple parameters such as statistical analysis (Principal Component Analysis), pharmacophore alignment, and drug likeness evaluation were performed to understand the mechanism of protein-ligand molecular interaction. Finally, molecular dynamic simulation was done for the top-ranking ligands to validate the result. Result: We identified twenty Astrakurkurone analogues through pharmacophore screening methodology. Among these twenty compounds, two analogues namely, ZINC89341287 and ZINC12128321 showed the highest inhibitory potentials against native and our hypothetical mutant Mpro, respectively (?7.7 and ?7.3 kcal mol?1) when compared with the control drug Telaprevir (?5.9 and ?6.0 kcal mol?1). Finally, we observed that functional groups of ligands namely two aromatic and one acceptor groups were responsible for the residual interaction with the target proteins. The molecular dynamic simulation further revealed that these compounds could make a stable complex with their respective protein targets in the near-native physiological condition. Conclusion: To conclude, Astrakurkurone analogues ZINC89341287 and ZINC12128321 can be potential therapeutic agents against the highly infectious SARS-CoV-2 virus. 2022 Elsevier Ltd Creator An entity primarily responsible for making the resource Nag A.; Dasgupta A.; Sengupta S.; Lai T.K.; Acharya K. Source A related resource from which the described resource is derived Computers in Biology and Medicine, Vol-152 Publisher An entity responsible for making the resource available Elsevier Ltd Date A point or period of time associated with an event in the lifecycle of the resource 2023-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.compbiomed.2022.106433" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.compbiomed.2022.106433</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85144556537&amp;doi=10.1016%2Fj.compbiomed.2022.106433&amp;partnerID=40&amp;md5=f0cb22523215711163b43da252e6540c" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85144556537&amp;doi=10.1016%2fj.compbiomed.2022.106433&amp;partnerID=40&amp;md5=f0cb22523215711163b43da252e6540c</a> Rights Information about rights held in and over the resource All Open Access; Bronze Open Access; Green Open Access Relation A related resource ISSN: 104825; PubMed ID: 36565483; CODEN: CBMDA Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Nag A., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bangalore, India; Dasgupta A., Department of Botany, University of Calcutta, West Bengal, Kolkata, India; Sengupta S., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bangalore, India; Lai T.K., Department of Chemistry, Vidyasagar Metropolitan College, West Bengal, Kolkata, India; Acharya K., Department of Botany, University of Calcutta, West Bengal, Kolkata, India