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First structure-activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery.
Amin, Sk Abdul; Banerjee, Suvankar; Singh, Samayaditya; Qureshi, Insaf Ahmed; Gayen, Shovanlal; Jha, Tarun.
Afiliación
  • Amin SA; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India.
  • Banerjee S; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India.
  • Singh S; Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana, India.
  • Qureshi IA; Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana, India.
  • Gayen S; Laboratory of Drug Design and Discovery, Department of Pharmaceutical Sciences, Dr. Harisingh Gour University, Sagar, 470003, MP, India. shovanlal.gayen@gmail.com.
  • Jha T; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India. tjupharm@yahoo.com.
Mol Divers ; 25(3): 1827-1838, 2021 Aug.
Article en En | MEDLINE | ID: mdl-33400085
Main protease (Mpro) of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) intervenes in the replication and transcription processes of the virus. Hence, it is a lucrative target for anti-viral drug development. In this study, molecular modeling analyses were performed on the structure activity data of recently reported diverse SARS-CoV-2 Mpro inhibitors to understand the structural requirements for higher inhibitory activity. The classification-based quantitative structure-activity relationship (QSAR) models were generated between SARS-CoV-2 Mpro inhibitory activities and different descriptors. Identification of structural fingerprints to increase or decrease in the inhibitory activity was mapped for possible inclusion/exclusion of these fingerprints in the lead optimization process. Challenges in ADME properties of protease inhibitors were also discussed to overcome the problems of oral bioavailability. Further, depending on the modeling results, we have proposed novel as well as potent SARS-CoV-2 Mpro inhibitors.
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Texto completo: 1 Base de datos: MEDLINE Asunto principal: Inhibidores de Proteasas / Proteasas 3C de Coronavirus / SARS-CoV-2 Idioma: En Revista: Mol Divers Asunto de la revista: BIOLOGIA MOLECULAR Año: 2021 Tipo del documento: Article

Texto completo: 1 Base de datos: MEDLINE Asunto principal: Inhibidores de Proteasas / Proteasas 3C de Coronavirus / SARS-CoV-2 Idioma: En Revista: Mol Divers Asunto de la revista: BIOLOGIA MOLECULAR Año: 2021 Tipo del documento: Article