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Background: Osteoporosis is a chronic metabolic bone disease caused due to the dysregulation in the functioning of osteoblast and osteoclast cells leading to increased bone resorption predominantly in postmenopausal women and the elderly, thereby affecting a significant global population. Purpose: The present study aims to computationally screen the phytochemical constituents of Oldenlandia umbellata Linn against the unique molecular therapeutic targets of osteoporosis and validate the results using Molecular Dynamics (MD) Simulation. Materials and Methods: The molecular docking analysis of the selected phytoconstituents against the molecular targets were performed using AutoDock 4.2.6 – AutoDock Tools 1.5.6. In addition, the drug likeliness, ADME, bioactivity, and toxicity were predicted using Molinspiration ADMELAB2.0, ProTox-II and Orisis DataWarrior online tools. Molecular Dynamic Simulation studies were performed using WebGRO macromolecular simulation server. Results: Molecular docking results and data analysis revealed that deacetylasperuloside possesses good drug-likeness, ADME properties, and bioactive scores and did not indicate any toxicity compared to other phytochemicals exhibiting binding energies below –8.00 Kcal/mol against the targets. Together, the study emphasized that deacetylasperuloside could bind with the molecular targets of osteoporosis, and the lead is a potential therapeutic candidate for osteoporosis treatment. Further, molecular dynamic simulation analysis for 100 ns revealed that the ligand–protein complexes, including glycogen synthase kinase 3β (GSK3β)-deacetylasperuloside and cathepsin K (CTSK)-deacetylasperuloside complexes, were stable and highly compact assessed from their trajectories. Hence, it can be emphasized that deacetylasperuloside could be a potential therapeutic molecule that could inhibit the targets, including GSK3β and CTSK. Conclusion: Oldenlandia umbellata L. is a potential candidate for identifying therapeutic leads for osteoporosis treatment. Further, in vitro and in vivo studies are needed as an output of this research to evaluate its therapeutic efficacy. [ABSTRACT FROM AUTHOR]

This research was aimed to develop and evaluate nepafenac loaded silica nanoparticles dispersed in-situ gel system for the improved treatment of ocular diseases. The blank silica nanoparticles prepared by stober’s process showed the particle size of 151 nm to 285 nm with the zeta potential of −19.6 to −31.9 mV. The nepafenac loaded silica nanoparticles were spherical in shape with smooth outer surface. The nepafenac loaded silica nanoparticles dispersed in poloxamer – chitosan in-situ gelling system showed gelling temperature of 32 °C with sustained release of nepafenac and higher permeation (58.79 μg) across the goat cornea than poloxamer – poloxamer (21.18 μg) in-situ gelling system. Hence the developed in-situ gelling system containing nepafenac loaded silica nanoparticle could be a promising tool for the topical delivery of drugs to the eye. [ABSTRACT FROM AUTHOR]