MOLECULAR DOCKING STUDIES ON SCREENING AND ASSESSMENT OF SELECTED BIOFLAVONOIDS AS POTENTIAL INHIBITORS OF COVID-19 MAIN PROTEASE

  • SHAILENDRA SANJAY SURYAWANSHI Department of Pharmaceutical Chemistry, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Nehru Nagar, Belagavi, Karnataka, India.
  • POOJA BHAVAKANA JAYANNACHE Department of Pharmacology, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Nehru Nagar, Belagavi, Karnataka, India.
  • RAJKUMAR SANJAY PATIL Department of Pharmacology, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Nehru Nagar, Belagavi, Karnataka, India.
  • PALLED MS Department of Pharmaceutical Chemistry, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Nehru Nagar, Belagavi, Karnataka, India.
  • ALEGAON SG Department of Pharmaceutical Chemistry, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Nehru Nagar, Belagavi, Karnataka, India.

Abstract

Objectives: The objective of the study was to screen and assess the selected bioactive bioflavonoids in medicinal plants as potential coronaviruses (CoV) main protease (Mpro) inhibitors using molecular docking studies.


Methods: We have investigated several bioflavonoids which include apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin. Nelfinavir and lopinavir were used as standard antiviral drugs for comparison. Mpro was docked with selected compounds using PyRx 0.8 and docking was analyzed by PyRx 0.8 and Biovia Discovery Studio 2019.


Results: The binding energies obtained from the docking of 6LU7 with native ligand, nelfinavir, lopinavir, apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin were found to be −7.4, −8.3, −8.0, −7.8, −7.3, −7, −7.4, −7.6, −7.8, −6.9, and −9 kcal/mol, respectively.


Conclusion: From the binding energy calculations, we can conclude that nelfinavir and lopinavir may represent potential treatment options and apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin found to possess the best inhibitors of CoV disease-19 main protease.

Keywords: Binding energy, 6LU7, Antiviral, Rutin, Coronavirus, Medicinal plants

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SURYAWANSHI, S. S., P. B. JAYANNACHE, R. S. PATIL, P. MS, and A. SG. “MOLECULAR DOCKING STUDIES ON SCREENING AND ASSESSMENT OF SELECTED BIOFLAVONOIDS AS POTENTIAL INHIBITORS OF COVID-19 MAIN PROTEASE”. Asian Journal of Pharmaceutical and Clinical Research, Vol. 13, no. 9, Aug. 2020, pp. 174-8, doi:10.22159/ajpcr.2020.v13i9.38485.
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