A pharmacoinformatic approach on Cannabinoid receptor 2 (CB2) and different small molecules: Homology modelling, molecular docking, MD simulations, drug designing and ADME analysis
Sign Up to like & getrecommendations! Published in 2019 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2018.11.013
Abstract: CB2 receptor belongs to the family of G-protein coupled receptors (GPCRs), which extensively controls a range of pointer transduction. CB2 plays an essential role in the immune system. It also associates in the pathology of… read more here.
Keywords: analysis; modelling molecular; drug; homology modelling ... See more keywords
Structure prediction of transferrin receptor protein 1 (TfR1) by homology modelling, docking, and molecular dynamics simulation studies
Sign Up to like & getrecommendations! Published in 2020 at "Heliyon"
DOI: 10.1016/j.heliyon.2020.e03221
Abstract: Transferrin receptor protein 1 (TfR1) is an important molecule in anti-cancer therapy. Targeted delivery of such therapeutic compounds improves their cellular uptake and circulation time, thereby enhancing therapeutic efficacy. Drug designing is therefore used to… read more here.
Keywords: protein; tfr1; molecular dynamics; transferrin receptor ... See more keywords
A study of Bos taurus muscle specific enolase; biochemical characterization, homology modelling and investigation of molecular interaction using molecular docking and dynamics simulations.
Sign Up to like & getrecommendations! Published in 2018 at "International journal of biological macromolecules"
DOI: 10.1016/j.ijbiomac.2018.08.184
Abstract: Tropical theileriosis caused by Theileria annulata obligate parasite that infect ruminant animals, including Bos taurus. The disease results massive economic losses in livestock production worldwide. Here we describe cloning, expression and both biochemical and structural… read more here.
Keywords: biochemical characterization; enolase; homology modelling; dynamics simulations ... See more keywords
First Reports of Effects of Insulin, Human-like Insulin Receptors and Adapter Proteins in Acanthamoeba castellanii
Sign Up to like & getrecommendations! Published in 2020 at "Scientific Reports"
DOI: 10.1038/s41598-020-63435-4
Abstract: The insulin receptor (IR) and insulin-like growth factor 1 receptor (IGF1-R) play key roles in growth, regulation of nutrient metabolism and carbohydrate homeostasis. Insulin-like molecules in prokaryotes and other early life have been reported. However,… read more here.
Keywords: insulin; growth; acanthamoeba spp; homology modelling ... See more keywords
Discovery of novel inhibitors of Mycobacterium tuberculosis MurG: homology modelling, structure based pharmacophore, molecular docking, and molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2017.1384398
Abstract: MurG (Rv2153c) is a key player in the biosynthesis of the peptidoglycan layer in Mycobacterium tuberculosis (Mtb). This work is an attempt to highlight the structural and functional relationship of Mtb MurG, the three-dimensional (3D)… read more here.
Keywords: molecular dynamics; homology modelling; structure; murg ... See more keywords
A Practical Guide to Molecular Docking and Homology Modelling for Medicinal Chemists.
Sign Up to like & getrecommendations! Published in 2017 at "Current topics in medicinal chemistry"
DOI: 10.2174/1568026617666170130110827
Abstract: Elucidating details of the relationship between molecular structure and a particular biological end point is essential for successful, rational drug discovery. Molecular docking is a widely accepted tool for lead identification however, navigating the intricacies… read more here.
Keywords: docking homology; homology modelling; surflex dock; molecular docking ... See more keywords