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Computational prediction of the molecular mechanism of statin group of drugs against SARS-CoV-2 pathogenesis.
Ghosh, Dipanjan; Ghosh Dastidar, Debabrata; Roy, Kamalesh; Ghosh, Arnab; Mukhopadhyay, Debanjan; Sikdar, Nilabja; Biswas, Nidhan K; Chakrabarti, Gopal; Das, Amlan.
Afiliación
  • Ghosh D; Department of Biotechnology, Dr. B. C. Guha Centre for Genetic Engineering and Biotechnology, University of Calcutta, 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, India.
  • Ghosh Dastidar D; Guru Nanak Institute of Pharmaceutical Science and Technology, 157/F Nilgunj Road, Panihati, Kolkata, West Bengal, 700114, India.
  • Roy K; Department of Genetics, Institute of Genetic Engineering, 30, Thakurhat Road, Badu, Madhyamgram, West Bengal, 700128, India.
  • Ghosh A; National Institute of Biomedical Genomics, PO NSS, Kalyani, West Bengal, 741251, India.
  • Mukhopadhyay D; National Institute of Biomedical Genomics, PO NSS, Kalyani, West Bengal, 741251, India.
  • Sikdar N; Human Genetics Unit, Kolmogorov Bhaban, Biological Sciences Division, Indian Statistical Institute, 203, BT road, Kolkata, West Bengal, 700108, India. snilabja@gmail.com.
  • Biswas NK; National Institute of Biomedical Genomics, PO NSS, Kalyani, West Bengal, 741251, India.
  • Chakrabarti G; Department of Biotechnology, Dr. B. C. Guha Centre for Genetic Engineering and Biotechnology, University of Calcutta, 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, India. gcbcg@caluniv.ac.in.
  • Das A; National Institute of Biomedical Genomics, PO NSS, Kalyani, West Bengal, 741251, India. ad4@nibmg.ac.in.
Sci Rep ; 12(1): 6241, 2022 04 14.
Article en En | MEDLINE | ID: mdl-35422113
Recently published clinical data from COVID-19 patients indicated that statin therapy is associated with a better clinical outcome and a significant reduction in the risk of mortality. In this study by computational analysis, we have aimed to predict the possible mechanism of the statin group of drugs by which they can inhibit SARS-CoV-2 pathogenesis. Blind docking of the critical structural and functional proteins of SARS-CoV-2 like RNA-dependent RNA polymerase, M-protease of 3-CL-Pro, Helicase, and the Spike proteins ( wild type and mutants from different VOCs) were performed using the Schrodinger docking tool. We observed that fluvastatin and pitavastatin showed fair, binding affinities to RNA polymerase and 3-CL-Pro, whereas fluvastatin showed the strongest binding affinity to the helicase. Fluvastatin also showed the highest affinity for the SpikeDelta and a fair docking score for other spike variants. Additionally, molecular dynamics simulation confirmed the formation of a stable drug-protein complex between Fluvastatin and target proteins. Thus our study shows that of all the statins, fluvastatin can bind to multiple target proteins of SARS-CoV-2, including the spike-mutant proteins. This property might contribute to the potent antiviral efficacy of this drug.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Inhibidores de Hidroximetilglutaril-CoA Reductasas / Tratamiento Farmacológico de COVID-19 Tipo de estudio: Etiology_studies / Prognostic_studies / Risk_factors_studies Límite: Humans Idioma: En Revista: Sci Rep Año: 2022 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Inhibidores de Hidroximetilglutaril-CoA Reductasas / Tratamiento Farmacológico de COVID-19 Tipo de estudio: Etiology_studies / Prognostic_studies / Risk_factors_studies Límite: Humans Idioma: En Revista: Sci Rep Año: 2022 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido