Background:
COVID-19 which is known as the novel coronavirus was reported in December 2019 in Wuhan
city, China and many of the patients have been contaminated by environmental contamination and transmission from one
human to another.
Objective:
The objective of work is to establish the inhibitory potential of nicotiflorin, a Kaempferol 3-O-rutinoside flavonoid,
against the deadly coronavirus (COVID-19) 6W63 (main protease 3Clpro protein) , using molecular docking approach.
Method:
The Molegro Virtual Docker software (MVD) with a 30 Å grid resolution was used. The structure was drawn by
Chem 3D software and energy minimization was done by the MM2 force field. The protein 6W63 was downloaded from the
protein data bank. Molegro modeller was used for score calculations.
Result:
The molecular docking studies were carried out on nicotiflorin and standard inhibitor X77, where standard inhibitor
was observed in a co-crystallized state with main protease 3Clpro protein 6W63. The MolDock score, Rerank Sore and H
Bond score of nicotiflorin and standard inhibitor X77 was observed as -173.058, -127.302, -21.9398 and -156.913,-
121.296,-5.7369, respectively.
Conclusion:
Molecular docking studies have confirmed that the affinity of flavonoid nicotiflorin with the amino acids of the
viral protein 6W63 was relatively more than the standard X77. For the effective treatment of novel coronavirus COVID-19,
the effectiveness of the identified flavonoid nicotiflorin can further be evaluated for safety and efficacy parameters at both
preclinical and clinical stages.
Comparative Modeling and Molecular Docking Studies of Quorum Sensing Transcriptional Regulating Factor SdiA from Klebsiella Pneumoniae
