期刊
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
卷 37, 期 7, 页码 1700-1714出版社
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2018.1464958
关键词
vitamin D; CYP24A1; in silico screening; DFT analysis; molecular dynamics
资金
- University Grants Commission-Innovative facility, Govt of India [F. 14-13/2013]
- Energy Efficiency & Resources Core Technology Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) - Ministry of Trade, Industry & Energy, Republic of Korea [20153030091450]
- DST-PURSE programme [Rc. SO (P&D)/DST-PURSE Phase II/10815/2017]
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.
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