Molecular docking, Pharmacophore, and 3D-QSAR approach: Can adenine derivatives exhibit significant Inhibitor towards Ebola Virus?
Amit Rai1, Mohamed H. Aboumanei2, Suraj P. Verma3, Sachidanand Kumar4, Vinit Raj1, *
1 Department of Pharmaceutical Sciences, Babasaheb Bhimrao Ambedkar University, Vidya Vihar, Raebareli Road, Lucknow226025, India
2 Egyptian Atomic Energy Authority, Cairo11371, Egypt
3 Department of Pharmaceutical Sciences, Kumaun University, Bhimtal Campus, Nainital Uttarakhand, India
4 Quintiles IMS, II Floor, Etamin Block, Prestige Technology Park II, Sarjapur-Marathahalli Outer Ring Road, Bangalore – 560103, India
Ebola virus disease (EVD) is caused by Ebola virus, which is often accompanied by fatal hemorrhagic fever upon infection in
humans. This virus has caused the majority of deaths in human. There are no proper vaccinations and medications available for EVD.
It is pivoting the attraction of scientist to develop the potent vaccination or novel lead to inhibit Ebola virus.
Methods & Materials:
In the present study, we developed 3D-QSAR and the pharmacophoric model from the previous reported potent compounds for the Ebola virus.
Results & Discussion:
The pharmacophoric model AAAP.116 was generated with better survival value and selectivity. Moreover, the 3D-QSAR model also showed the best r2 value 0.99 using PLS factor. Thereby, we found the higher F value, which demonstrated the statistical significance of both the models. Furthermore, homological modeling and molecular docking study were performed to analyze the affinity of the potent lead. This showed the best binding energy and bond formation with targeted protein.
Finally, all the results of this study concluded that 3D-QSAR and Pharmacophore models may be helpful to search potent lead for EVD treatment in future.
Keywords: Ebola virus, Pharmacophore, 3D-QSAR, homological modeling and Molecular docking..