Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target

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dc.contributor.author Umesh, U.
dc.contributor.author Kundu, D.
dc.contributor.author Selvaraj, C.
dc.contributor.author Singh, S.K.
dc.contributor.author Dubey, V.K.
dc.date.accessioned 2020-10-28T11:44:47Z
dc.date.available 2020-10-28T11:44:47Z
dc.date.issued 2020
dc.identifier.issn 0739-1102
dc.identifier.uri http://localhost:8080/xmlui/handle/123456789/867
dc.description.abstract The 2019-novel coronavirus (nCoV) has caused a global health crisis by causing coronavirus disease-19 (COVID-19) pandemic in the human population. The unavailability of specific vaccines and anti-viral drug for nCoV, science demands sincere efforts in the field of drug design and discovery for COVID-19. The novel coronavirus main protease (SARS-CoV-2 Mpro) play a crucial role during the disease propagation, and hence SARS-CoV-2 Mpro represents as a drug target for the drug discovery. Herein, we have applied bioinformatics approach for screening of chemical compounds from Indian spices as potent inhibitors of SARS-CoV-2 main protease (PDBID: 6Y84). The structure files of Indian spices chemical compounds were taken from PubChem database or Zinc database and screened by molecular docking, by using AutoDock-4.2, MGLTools-1.5.6, Raccoon virtual screening tools. Top 04 hits based on their highest binding affinity were analyzed. Carnosol exhibited highest binding affinity -8.2 Kcal/mol and strong and stable interactions with the amino acid residues present on the active site of SARS-CoV-2 Mpro. Arjunglucoside-I (-7.88 Kcal/mol) and Rosmanol (-7.99 Kcal/mol) also showed a strong and stable binding affinity with favourable ADME properties. These compounds on MD simulations for 50ns shows strong hydrogen-bonding interactions with the protein active site and remains stable inside the active site. Our virtual screening results suggest that these small chemical molecules can be used as potential inhibitors against SARS-CoV-2 Mpro and may have an anti-viral effect on nCoV. However, further validation and investigation of these inhibitors against SARS-CoV-2 main protease are needed to claim their candidacy for clinical trials. Communicated by Ramaswamy H. Sarma. © 2020, © 2020 Informa UK Limited, trading as Taylor & Francis Group. en_US
dc.language.iso en_US en_US
dc.publisher Taylor and Francis Ltd. en_US
dc.relation.ispartofseries Journal of Biomolecular Structure and Dynamics;
dc.subject Novel coronavirus (nCoV) en_US
dc.subject corona virus disease-2019 (COVID-19) en_US
dc.subject novel coronavirus main protease (SARS-CoV-2 Mpro) en_US
dc.subject molecular docking en_US
dc.subject bioinformatics en_US
dc.subject ADME en_US
dc.title Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target en_US
dc.type Article en_US


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