Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics.

Background: Inhibition of vascular endothelial growth factor receptor 2 (VEGFR-2) tyrosine kinase by small molecules has become a promising target in the treatment of cancer.

Objective: In this study, we approached pharmacophore modeling coupled with a structure-based virtual screening workflow to identify the potent inhibitors.

Methods: The top selected hit compounds have been rescored using the MM/GBSA approach.

Early implementation of guidelines for managing young infants with possible serious bacterial infection in Bangladesh.

Neonatal infections remain a leading cause of newborn deaths globally. In 2015, WHO issued guidelines for managing possible serious bacterial infection (PSBI) in young infants (0-59 days) with simpler antibiotic regimens if hospital referral is not feasible. Bangladesh was one of the first countries to adapt WHO guidance into national guidelines for implementation in primary healthcare facilities.

Exploring the potent inhibitors and binding modes of phospholipase A2 through in silico investigation.

Snake venom of comprises of several types of enzymes, and among them, water-soluble proteolytic enzyme, phospholipase A2 (PLA), is noteworthy for its numerous adverse effects, such as cytotoxicity, cardiotoxicity, hemolytic, anti-coagulant, and hypotensive effects, including being highly potent as a neurotoxin. Limited anti-venom therapy (with their lower efficacy) has attracted considerable pharmacological interest to develop potent inhibitors of PLA. Thus, 34 experimentally proven and diverse synthetic inhibitors of PLA were screened primarily on the basis of Glide extra precision docking and MM-GBSA rescoring function.

Quantum chemical calculation and binding modes of H1R; a combined study of molecular docking and DFT for suggesting therapeutically potent H1R antagonist.

Histamine-1 receptor (H1R) belongs to the family of rhodopsin-like G-protein-coupled receptors expressed in cells that mediates allergies and other pathophysiological diseases. For alleviation of allergic symptoms, H1R antagonists are therapeutic drugs; of which the most frequently prescribed are second generation drugs, such as; Cetirizine, Loratadine, Hydroxyzine, Desloratadine, Bepotastine, Acrivastine and Rupatadine. To understand their potency, binding affinity and interaction; we have employed molecular docking and quantum chemical study such as; Induced-fit docking and calculation of quantum chemical descriptors.