It Is Possible Molecular Docking of Carbohydrates to a Mycobacterium tuberculosis Molecule?

Abstract

Mincle, a C-type lectin, is expressed predominantly in macrophages, where it plays a role in the macrophage response to various microorganisms such as mycobacteria. Docking is a computational procedure in which various software packages generate different positions at which ligands bind to their receptors. Discovery Studio docking was used in Molegro Virtual Studios. ChemDraw and ChemDraw3D were used for ligand preparation and construction because the protein preparation performed using docking software was a very lengthy process. Mincle plays a novel and non-redundant role in the induction of inflammatory signaling in response to mycobacteria. One disadvantage of Molegro studio docking is that it does not show the metallic atoms with which it interacts but rather shows hydrogen bonding and amino acid interactions. Hypothetically, trehalose dimycolate (TDM) and trehalose dibenzenate (TDB) detected by macrophages ultimately lead to CARD9 signaling, thereby producing pro-inflammatory cytokines and chemokines that have the potential to be used therapeutically.

In silico Molecular Docking Study of Some Novel Chalcone Derivatives as Anticancer Agents

“…An independent research organisation called Molinspiration is dedicated to the creation and implementation of cutting-edge cheminformatics methods, particularly as they relate to the Internet. ChemDraw is a robust allpurpose chemical drawing and graphics software created by Labs to assist scientists in rapidly and simply designing molecules, processes, and schematic diagrams, computing chemical characteristics, and creating expert reports and presentations [28].…”