Screening of Phytochemicals against Osteoporosis: Molecular Docking and Simulation-Based Computational Approaches


Abstract

Osteoporosis is a skeletal disorder characterized by low bone mineral density and microarchitecture deterioration, which may result in fragility and fracture risk. Osteoporosis mostly affects postmenopausal women but elderly men may also be affected. It is a silent disease and reveals at the time of fracture. It is the most prevalent bone disease in the world. Currently, there is no cure available for osteoporosis. Through a literature survey, an association is found between the overexpressed genes and osteoporosis. E2 ubiquitin ligase TRAF3IP2 is reported to be overexpressed in osteoporotic vertebral fractures. This study was designed to develop the drug targets against osteoporosis with more therapeutic efficacy and least side effects. Proteins of the overexpressed genes were searched from the PDB database. After inhibitory protein was searched from literature and used as reference protein. A library of 13000 phytochemicals was docked against novel drug targets through Molecular Operating Environment (MOE). Absorption, distribution, metabolism, excretion, and toxicological analysis were done through ADMETsar. After careful analysis top four compounds Adenosine, 2'-deoxy-, 2-Amino-1-hydroxyoctadecan-3-one, (3,5-Dihydroxyoxolan-2-yl) methyl dihydrogen phosphate and 2-(3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30 -octaenyl) naphthalene-1,4-dione were reported. The top leading compound showed the least docking score of -14.32 kcal/mol. Then simulation was done for the top two compounds for better analysis and understanding of the process. This study provides novel insights into osteoporosis. The outcomes of this study are helpful to identify better drug candidates for the treatment of osteoporosis that will inhibit the function of the target protein thus suppressing the disease at the sub-clinical stage.

Views: 69 | Downloads: 19

How to cite:
Vancouver
Aloufi BH. Screening of Phytochemicals against Osteoporosis: Molecular Docking and Simulation-Based Computational Approaches. Int J Pharm Res Allied Sci. 2022;11(1):87-98. https://doi.org/10.51847/O8p74sPeQU
APA
Aloufi, B. H. (2022). Screening of Phytochemicals against Osteoporosis: Molecular Docking and Simulation-Based Computational Approaches. International Journal of Pharmaceutical Research and Allied Sciences, 11(1), 87-98. https://doi.org/10.51847/O8p74sPeQU