Insights from the docking analysis of biologically active compounds from plant Litsea Genus as potential COX-2 inhibitors

Abstract

Litsea spp of Laural family are traditionally used as herbal medicine for treating inflammation including gastroenterologia, oedema and rheumatic arthritis. Therefore, it is of interest to investigate and understand the molecular principles for such actions. Here, we have illustrated the binding of thirteen Litsea derived biologically active compounds against the inflammation associated target COX (cyclo-oxygenase) -2 enzymes. We compared the binding information of these compounds with a selected number of already known COX-2 inhibitors. The comparison reflected that some of these compounds such as linderol, catechin, 6'-hydroxy-2',3',4' - trimethoxy-chalcone and litseaone have better or equivalent binding features compared to already known inhibitory compounds namely celecoxib, acetylsalicylic acid, rofecoxib. Therefore, all these small compounds reported from plant Litsea spp were found to possess potential medicinal values with anti-inflammatory properties.

Biological Evaluation and Molecular Docking Studies of Dimethylpyridine Derivatives

“…The compounds were exported as mol2 files and docked into the crystal structure. Molegro Virtual Docker 6.0 was chosen for the docking study as successfully applied by other investigators [24,36,37,38,39]. Moreover, the docking performance was described in the supporting materials elsewhere [24].…”

in silico Approach Towards Antiinflammation and Anticancer Studies on Phytoconstituents Derived from Cissus quadrangularis

“…COX-1 and COX-2 are two isoforms of cyclooxygenase enzyme, which is crucial for the production of prostaglandins [12][13][14][15]. COX-2 is involved in the inflammatory pain found in central nervous system and in inflammatory cells.…”

Arabinosyl transferase inhibitor design against <i>Mycobacterium tuberculosis</i> using ligand based drug design approach

“…The structure of ethambutol was also retrieved from Drug Bank. Structural similarity, sub-structure, identity (70%) search were performed and carried out for ethambutol like compounds using Molsoft ICM Browser 3.5-1p and ChemBioDraw Ultra 12.0 software (Gogoi, et al, 2012;Lagunin, et al, 2000). Compounds library were collected from ZINC Database, PubChem, Chemspider, ChemBank cheminformatics site in sdf format.…”

“…Interaction of Ligands with recetor was studied to know the best binding orientation of receptor-ligand complex in terms of minimum energy score. ADME and toxicity prediction: Absorption, Distribution, Metabolism, Excretion and Toxicity were studied for top ranking compounds were computed using PASS (Prediction of Activity Spectra for Substances) Inet and Pre ADMET server (Gogoi, et al, 2012;Lagunin, et al, 2000). PASS Inet predicts 3678 pharmacological effects, mechanisms of action, mutagenicity, carcinogenicity, teratogenicity and embryotoxicity.…”