Structure- and Ligand-Based Virtual Screening for Identification of Novel TRPV4 Antagonists
Abstract Transient receptor potential vanilloid (TRPV) 4 is involved in signaling pathways specifically mediating pain and inflammation, making it a…
MD simulation
Differential conformational dynamics in two type-A RNA-binding domains drive the double-stranded RNA recognition and binding
Abstract Trans-activation response (TAR) RNA-binding protein (TRBP) has emerged as a key player in the RNA interference pathway, wherein it…
Potential Pro-Inflammatory Effect of Vitamin E Analogs through Mitigation of Tetrahydrocannabinol (THC) Binding to the Cannabinoid 2 Receptor
Abstract Vitamin E acetate, which is used as a diluent of tetrahydrocannabinol (THC), has been reported as the primary causative…
Tetrahydrocurcumin Has Similar Anti-Amyloid Properties as Curcumin: In Vitro Comparative Structure-Activity Studies
Abstract Despite its potent anti-amyloid properties, the utility of curcumin (Cur) for the treatment of Alzheimer’s disease (AD) is limited…
Structural Basis for the C-Terminal Domain of Mycobacterium tuberculosis Ribosome Maturation Factor RimM to Bind Ribosomal Protein S19
Abstract Multidrug-resistant tuberculosis (TB) is a serious threat to public health, calling for the development of new anti-TB drugs. Chaperon…
Structurally modified compounds of hydroxychloroquine, remdesivir and tetrahydrocannabinol against main protease of SARS-CoV-2, a possible hope for COVID-19: Docking and molecular dynamics simulation studies
Abstract Now a days, more than 200 countries faces the health crisis due to epidemiological disease COVID-19 caused by SARS-CoV-2…
Computational Investigations on the Binding Mode of Ligands for the Cannabinoid-Activated G Protein-Coupled Receptor GPR18
Abstract GPR18 is an orphan G protein-coupled receptor (GPCR) expressed in cells of the immune system. It is activated by…