Ashween Bilagi
@sduaher.ac.in
Assistant professor, Department of Integrative Medicine
Sri Devaraj Urs Academy of Higher Education and Research
EDUCATION
MD in Yoga and Rehabilitation
RESEARCH, TEACHING, or OTHER INTERESTS
Complementary and alternative medicine, Medicine
FUTURE PROJECTS
Effect of Sookshma Meditation on Breast Cancer Patients - A Pilot study
Applications Invited
Scopus Publications
Scopus Publications
Hittanahallikoppal Gajendramurthy Gowtham, Faiyaz Ahmed, Satish Anandan, C. S. Shivakumara, Ashween Bilagi, Sushma Pradeep, Chandan Shivamallu, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi,et al.
MDPI AG
In the present study, the binding affinity of 52 bioactive secondary metabolites from Wedelia trilobata towards the anti-apoptotic B-cell lymphoma-2 (Bcl-2) protein (PDB: 2W3L) structure was identified by using in silico molecular docking and molecular dynamics simulation. The molecular docking results demonstrated that the binding energies of docked compounds with Bcl-2 protein ranged from −5.3 kcal/mol to −10.1 kcal/mol. However, the lowest binding energy (−10.1 kcal/mol) was offered by Friedelin against Bcl-2 protein when compared to other metabolites and the standard drug Obatoclax (−8.4 kcal/mol). The molecular dynamics simulations revealed that the Friedelin-Bcl-2 protein complex was found to be stable throughout the simulation period of 100 ns. Overall, the predicted Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of Friedelin are relatively better than Obatoclax, with the most noticeable differences in many parameters where Friedelin has no AMES toxicity, hepatotoxicity, and skin sensitization. The ADMET profiling of selected compounds supported their in silico drug-likeness properties. Based on the computational analyses, the present study concluded that Friedelin of W. trilobata was found to be the potential inhibitor of the Bcl-2 protein, which merits attention for further in vitro and in vivo studies before clinical trials.