Saloni
Gachon University, South Korea
Title: Molecular dynamics simulations and ADME studies of benzopyran class of selective COX-2 inhibitors for inflammatory activity
Biography
Biography: Saloni
Abstract
In the present work, 3D-QSAR model was derived by partial least squares method for the prediction of anti-inflammatory activity of benzopyran class of compounds against the COX-2 (cyclooxygenase-2). Partial least squares showed high correlation significant model with (R2training=0.866) and predictability (Q2training=0.66) and indicated that physiochemical descriptors namely, steric, electrostatic, hydrophobic, and hydrogen bond acceptor field indicators, correlate well with activity, whereas the potential field contributions indicate that the steric and hydrophobic features of the molecules play an important role in governing their biological activity. A molecular docking interaction pattern analysis reveals the importance of Tyr-361 and Ser-516 of the COX-2 active site for X-ray crystal structures and this class of molecules. Thus the molecular modeling based approaches provided an improved understanding in the interaction between benzopyran class and COX-2 inhibition. These findings may be of immense importance in the anti-inflammatory drug development of an inexpensive and benzopyran class of compounds.
Recent Publications
1. Yadav DK, Kumar S, Saloni, Singh H, Kim MH, Sharma P Misra S, Khan F (2017) Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer. Drug Design, Development and Therapy 11:1859-1870.
2. Yadav DK, Rai R, Kumar N, Singh S, Misra S, Sharma P, Shaw P, Pérez-Sánchez H, Mancera RL, Choi EH, Kim MH, Pratap R (2016) New arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage. Scientific reports 6:38128.
3. Yadav DK, Dhawan S, Chauhan A, Qidwai T, Sharma P, Bhakuni RS, Dhawan OP, Khan F (2014) QSAR and docking based semi-synthesis and in vivo evaluation of artemisinin derivatives for antimalarial activity. Current Drug Target 15(8):753-61.
4.Yadav DK, Ahmad I, Shukla A, Khan F, Negi AS, Gupta A (2014) QSAR and docking studies on Chalcone derivatives for anti-tubercular activity against M. tuberculosis H37Rv. Journal of Chemometrics 28: 499-507
5. Yadav DK, Kalani K, Singh AK, Khan F, Srivastava SK, Pant AB (2014) Design, synthesis and in vitro evaluation of 18β-glycyrrhetinic Acid derivatives for anticancer activity against human breast cancer cell line MCF-7. Curr Med Chem 21(9):1160-70.
