|作者：||Jayaraj John Marshal, Krishnasamy Gopinath, Lee Jung-Kul, Muthusamy Karthikeyan|
1a Department of Bioinformatics , Alagappa University , Karaikudi , Tamilnadu , India.
2b Department of Chemical Engineering , Konkuk University , 1 Hwayang-Dong, Gwangin-Gu, Seoul , South Korea.
|刊名：||Journal of biomolecular structure & dynamics, 2019, Vol.37 (7), pp.1700-1714|
|关键词：||Screening; CYP24A1; DFT analysis; Molecular dynamics; Vitamin D;|
|原始语种摘要：||Vitamin D is a key signalling molecule that plays a vital role in the regulation of calcium phosphate homeostasis and bone remodelling. The circulating biologically active form of vitamin D is regulated by the catabolic mechanism of cytochrome P450 24-hydroxylase (CYP24A1) enzyme. The over-expression of CYP24A1 negatively regulates the vitamin D level, which is the causative agent of chronic kidney disease, osteoporosis and several types of cancers. In this study, we found three potential lead molecules adverse to CYP24A1 through structure-based, atom-based pharmacophore and e-pharmacophore-based screening methods. Analysis was done by bioinformatics methods and tools like binding affinity (binding free energy), chemical reactivity (DFT studies) and molecular dynamics simulation... (protein-ligand stability). Combined computational investigation showed that the compounds NCI_95001, NCI_382818 and UNPD_141613 may have inhibitory effects against the CYP24A1 protein.|