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1. IN202111053981 - COMPUTATIONAL REPURPOSING OF THE VALSARTAN AS NOVEL SARS-COV-2 INHIBITORY POTENTIAL

Office
India
Application Number 202111053981
Application Date 23.11.2021
Publication Number 202111053981
Publication Date 28.01.2022
Publication Kind A
IPC
G16C
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
G16B
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
Applicants Galgotias University
Inventors Mukesh Masand
Pramod Kumar Sharma
Dr. Vishal M. Balaramnavar
Title
(EN) COMPUTATIONAL REPURPOSING OF THE VALSARTAN AS NOVEL SARS-COV-2 INHIBITORY POTENTIAL
Abstract
(EN) A method (300) for identifying a binding site of a Valsartan drug, the method comprising: developing pharmacophore models to extract features from the Valsartan drug; validating the developed pharmacophore models by comparing with pre-defined models of existing coronavirus drugs; performing a ligand-based virtual screening (first virtual screening) of a database of drugs with the validated pharmacophore models; performing a structure-based virtual screening (second virtual screening) of the validated pharmacophore models by structural docking of a target protein into the validated pharmacophore models; assigning a score to each pharmacophore model of the Valsartan drug in order to identify the validated pharmacophore models with a high binding affinity and efficiency; and comparing the score obtained from the ligand-based virtual screening (first virtual screening) and the structure-based virtual screening (second virtual screening) for classifying the scored pharmacophore models based on the target protein binding affinity and efficiency for the coronaviridae family of virus.