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1. IN202221008681 - INHIBITORY POTENTIAL OF RESVERATROL AND ITS NATURAL ANALOGUES AGAINST RNA DEPENDANT RNA POLYMERASE (RDRP) OF RHIZOPUS ORYZAE IN MUCORMYCOSIS THROUGH IN SILICO INVESTIGATIONS

Office
India
Application Number 202221008681
Application Date 18.02.2022
Publication Number 202221008681
Publication Date 11.03.2022
Publication Kind A
IPC
C07K
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
KPEPTIDES
G16C
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
A61K
AHUMAN NECESSITIES
61MEDICAL OR VETERINARY SCIENCE; HYGIENE
KPREPARATIONS FOR MEDICAL, DENTAL, OR TOILET PURPOSES
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 MITHUN RUDRAPAL
ISMAIL CELIK
SAMPATH CHINNAM
Inventors MITHUN RUDRAPAL
ISMAIL CELIK
SAMPATH CHINNAM
Title
(EN) INHIBITORY POTENTIAL OF RESVERATROL AND ITS NATURAL ANALOGUES AGAINST RNA DEPENDANT RNA POLYMERASE (RDRP) OF RHIZOPUS ORYZAE IN MUCORMYCOSIS THROUGH IN SILICO INVESTIGATIONS
Abstract
(EN) Mucormycosis (or black fungus infection) is a life-threatening, but rare fungal infection with predominant occurrence in immune-suppressed patients following the SARS-CoV-2 infection/ COVID-19 illness. Rhizopus oryzae causes about 70% of all cases of mucormycosis. The present invention provides insights to in silico investigations of resveratrol and its two natural analogues, piceatannol, and 3,5,4'-trimethoxy-trans-stilbene for their development as successful antifungal agents targeting the R. O. specific RNA dependant RNA polymerase (R. O. RdRp) to combat the deadly mucormycosis. In in silico studies, molecular docking, molecular dynamics (MD) simulations, density functional theory (DFT), drug-likeness and ADMET predictions were performed. The Ramachandran plot validated the predicted structure, and the the 3D structure predicted using the homology model was of acceptable quality. The findings of docking and MD simulations revealed that the resveratrol and its two natural analogues could potentially inhibit the R. O. RdRp. The present invention proves that resveratrol and its two natural analogues are the potential inhibitors of R. O. RdRp. Resveratrol and piceatannol possess promising in silico inhibitory potential against R. oryzae RdRp based on docking, molecular dynamics and DFT studies.