TR
EN
MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA
Abstract
Objective: Traditional medicine is often considered to be a kind of complementary or alternative medicine (CAM) nowadays. Therefore, documenting and identifying the herbs that are effective in treating various diseases is vital for future disease control programs. This study aims to perform a molecular docking analysis of the thirteen plant components in Bauhinia acuminata against the target proteins in lung cancer (PDB IDs: 2ITY), breast cancer (1A52), diabetes (3L4U), obesity (IT02), inflammation (5COX) and corona viral infections (6VYO).
Material and Method: All the plant components used for the present study were retrieved from the plant Bauhinia acuminata and were evaluated for their biological activity results using molinspiration. Further in-silico docking analysis was performed using AutoDock Vina software and the binding interactions were visualized using Discovery studio program.
Result and Discussion: The docking scores and analysis of the interactions of the plant components with targets suggest that all the selected plant components showed excellent binding to the chosen targets when compared to that of the standard drugs. As a result of the docking process on 6 different targets, the selected plant components like Quercetin, Beta-sitosterol, and Rheagenine were observed to show good binding energy values against all the 5 targets except 6VYO as shown in (Table 9). These results can further pave the way for getting better insights in identifying and designing potential lead candidates.
Keywords
Thanks
The authors are thankful to the Principal and Management of Sarojini Naidu Vanita Pharmacy Maha Vidyalaya, Osmania University, Hyderabad, India, for providing research facilities.
References
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- 6. Sebastian, D. (2018). Pharmacognostic standardization and bioassay-guided fractionation of in Bauhinia acuminata relation to anti-lung cancer activity. Shodhganga@Inflibnet. University of Madras. [CrossRef]
- 7. Divya, Sebastian., Albin T, Fleming. (2017). Synthesis of Silver Nanoparticles from Bauhinia acuminata Aqueous Leaf Extract and Molecular Docking Analysis of Various Cancer Receptors.International Journal of Science and Research, 6(3), 50-55. [CrossRef]
- 8. Manobendro Nath, Ray*., Tarannum, Naz., Alam, Khan., Md. Hanif, Ali. (2017). Antidiabetic Potential of Methanolic Extract of Leave and Bark of Bangladeshi Medicinal Plant Bauhinia acuminata L on Mice. Journal of Diabetes and Metabolism, 8(9) [CrossRef]
Details
Primary Language
English
Subjects
Pharmacology and Pharmaceutical Sciences
Journal Section
Research Article
Authors
Publication Date
January 29, 2022
Submission Date
August 25, 2021
Acceptance Date
December 16, 2021
Published in Issue
Year 2022 Volume: 46 Number: 1
APA
Kudumula, N. (2022). MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA. Journal of Faculty of Pharmacy of Ankara University, 46(1), 144-159. https://doi.org/10.33483/jfpau.987023
AMA
1.Kudumula N. MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA. J. Fac. Pharm. Ankara. 2022;46(1):144-159. doi:10.33483/jfpau.987023
Chicago
Kudumula, Neelima. 2022. “MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA”. Journal of Faculty of Pharmacy of Ankara University 46 (1): 144-59. https://doi.org/10.33483/jfpau.987023.
EndNote
Kudumula N (January 1, 2022) MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA. Journal of Faculty of Pharmacy of Ankara University 46 1 144–159.
IEEE
[1]N. Kudumula, “MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA”, J. Fac. Pharm. Ankara, vol. 46, no. 1, pp. 144–159, Jan. 2022, doi: 10.33483/jfpau.987023.
ISNAD
Kudumula, Neelima. “MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA”. Journal of Faculty of Pharmacy of Ankara University 46/1 (January 1, 2022): 144-159. https://doi.org/10.33483/jfpau.987023.
JAMA
1.Kudumula N. MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA. J. Fac. Pharm. Ankara. 2022;46:144–159.
MLA
Kudumula, Neelima. “MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA”. Journal of Faculty of Pharmacy of Ankara University, vol. 46, no. 1, Jan. 2022, pp. 144-59, doi:10.33483/jfpau.987023.
Vancouver
1.Neelima Kudumula. MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA. J. Fac. Pharm. Ankara. 2022 Jan. 1;46(1):144-59. doi:10.33483/jfpau.987023