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-1hydroxyoctadecan-3-one, (3,5-Dihydroxyoxolan-2-yl) methyl dihydrogen phosphate and 2-

An In- Silico Studies for Immunomodulatory Potential of Phytoconstituents from a Naturally Occurring Herb Nigella Sativa

“…We have selected the 1M48 (Human interleukin-2 or IL-2 protein) and 1P9M (Human interleukin-6 or IL-6 protein) and downloaded them from the RCSB protein data bank for the molecular docking study (Figure 1). Molecular docking efficiently predicts binding affinities, amino acid involvements, and protein-ligand complexes and became one of the important strategies during drug discovery [37][38][39][40][41]. 2).…”