Molecular Insights of 1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole as CRF-1 Receptor Antagonists: Combined QSAR, Glide Docking, Molecular Dynamics, and In-silico ADME Studies.

ABSTRACT: Stress-dependent disorders cause severe harm to human health and trigger the risk of neurodegenerative disorder. Corticotropin-releasing factor-1 receptor was found to be a potent drug target.We evaluate the essential structural residues for pharmacophore identification through 2D and 3D QSAR analysis and identify the binding residues for a possible mechanism of CRF-1 binding with 1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole derivatives through molecular docking and molecular dynamics simulations. The best 2D QSAR model was obtained through the MLR method with an r² value of 0.8039 and a q² value of 0.6311. Also,a 3D QSAR model was generated through the KNN MFA method with a q² value of 0.6013 and a q²_se value of 0.3167. Further, docking analy

SUBMITTER: Kumar S 

PROVIDER: S-EPMC8457742 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature