Establishing the Role of Iridoids as Potential Kirsten Rat Sarcoma Viral Oncogene Homolog G12C Inhibitors Using Molecular Docking; Molecular Docking Simulation; Molecular Mechanics Poisson–Boltzmann Surface Area; Frontier Molecular Orbital Theory; Molecular Electrostatic Potential; and Absorption, Distribution, Metabolism, Excretion, and Toxicity Analysis

Establishing the Role of Iridoids as Potential Kirsten Rat Sarcoma Viral Oncogene Homolog G12C Inhibitors Using Molecular Docking; Molecular Docking Simulation; Molecular Mechanics Poisson–Boltzmann Surface Area; Frontier Molecular Orbital Theory; Molecular Electrostatic Potential; and Absorption, Distribution, Metabolism, Excretion, and Toxicity Analysis

The RAS gene family is one of the most frequently mutated oncogenes in human cancers. In KRAS, mutations of G12D and G12C are common. Here, 52 iridoids were selected and docked against 8AFB (KRAS G12C receptor) using Sotorasib as the standard. As per the docking interaction data, 6-<i>O</i&...

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Bibliographic Details
Main Authors: Mubarak A. Alamri, Abdullah S. Alawam, Mohammed Merae Alshahrani, Sarkar M. A. Kawsar, Prinsa, Supriyo Saha
Format: Article
Language:English
Published: MDPI AG 2023-06-01
Series:Molecules
Subjects:
KRAS G12C
Iridoids
Sotorasib
molecular docking
MD simulation
MM/PBSA
Online Access:https://www.mdpi.com/1420-3049/28/13/5050

Internet

https://www.mdpi.com/1420-3049/28/13/5050

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