Network metrics, structural dynamics and density functional theory calculations identified a novel Ursodeoxycholic Acid derivative against therapeutic target Parkin for Parkinson's disease.
Naha A, Banerjee S, Debroy R, Basu S, Ashok G, Priyamvada P, Kumar H, Preethi AR, Singh H, Anbarasu A, Ramaiah S.
Naha A, et al.
Comput Struct Biotechnol J. 2022 Aug 10;20:4271-4287. doi: 10.1016/j.csbj.2022.08.017. eCollection 2022.
Comput Struct Biotechnol J. 2022.
PMID: 36051887
Free PMC article.
Molecule-258 (ZINC5022267) was selected as a potent candidate based on pharmacokinetic profiles, Density Functional Theory (DFT) energy calculations (deltaE = 6.93 eV) and high binding affinity (Binding energy = -6.57 0.1 kcal/mol; Inhibition constant = 15.35 M) against Pa …
Molecule-258 (ZINC5022267) was selected as a potent candidate based on pharmacokinetic profiles, Density Functional Theory (DFT) energy calc …