Open AccessAssessment of ADME and in silico Characteristics of Natural-Drugs from Turmeric to Evaluate Significant COX2 Inhibition
Publication year - 2022
Publication title -
biointerface research in applied chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.216
H-Index - 11
ISSN - 2069-5837
DOI - 10.33263/briac131.005
Subject(s) - adme , in silico , pharmacology , bioavailability , chemistry , docking (animal) , drug , computational biology , stereochemistry , biochemistry , medicine , biology , gene , nursing
Turmeric contains a variety of natural phytoconstituents, effective in reducing the risk of certain diseases and disorders, for example, heart disease, diabetes, neoplastic, and other health disorders. In the present study, ten compounds that occurred in turmeric were evaluated for ADME properties and COX-2 inhibitory potential as anti-inflammatory agents through the in silico approach. ADME properties and docking studies revealed that L1, L3, and L4 displayed the best performance and were found suitable to be high-quality COX2 inhibitors. The maximum binding energies were observed in superior mode in comparison to valdecoxib (L, B.E. = -8.7) for ligands- L1, B.E. = -8.8; L2, B.E.= -9.7; L3, B.E.= -8.9&L4, B.E.= -9.6. The keto-isomeric form is found more familiar with the COX2 inhibiting activity than the enol-isomeric form. The significant bioavailability scores L1, L3, and L4 suggest that they exhibit good drug-likeness abilities. The results indicate that the curcuminoids in turmeric showed remarkable biological functionalities, particularly COX-2 inhibiting property, which might further be used as oral therapeutics after clinical trials.