BAUHINIA ACUMINATA'DAKİ SEÇİLMİŞ FİTO BİLEŞENLERİN ÇOK HEDEFLİ İNHİBİTÖR KEŞFİ İÇİN MOLEKÜLER YERLEŞTİRME STRATEJİSİ

Amaç: Günümüzde geleneksel tıp genellikle bir tür tamamlayıcı veya alternatif tıp (CAM) olarak kabul edilmektedir. Bu nedenle, çeşitli hastalıkların tedavisinde etkili olan bitkilerin belgelenmesi ve tanımlanması gelecekteki hastalık kontrol programları için hayati öneme sahiptir. Bu çalışma Bauhiniaacuminata'daki on üç bitki bileşeninin akciğer kanseri (PDB IDs: 2ITY), meme kanseri (1A52), diyabet (3L4U), obezite (IT02), inflamasyon (5COX) ve korona viral enfeksiyonlarındaki (6VYO) hedef proteinlere karşı moleküler kenetlenme analizini gerçekleştirmeyi amaçlamaktadır.

Anahtar Kelimeler:

AutoDock Vina, Bauhinia acuminata, bitki bileşenleri, discovery studio, moleküler yerleştirme

MOLECULAR DOCKING STRATEGY FOR MULTI-TARGET INHIBITOR DISCOVERY OF SELECTED PLANT CONSTITUENTS IN BAUHINIA ACUMINATA

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).

Keywords:

AutoDock Vina, Bauhinia acuminata, discovery studio, molecular docking, plant components,

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1. Qi, Z. (2013). WHO traditional medicine strategy: 2014-2023. Geneva: World HealthOrganization.
2. Chintamunnee, V., Mahomoodally, M.F. (2012). Herbal medicine is commonly used against non- communicable diseases in the tropical island of Mauritius. Journal of Herbal Medicine, 2(4), 113- 125. [CrossRef]
3. Gurib-Fakim, A. (2006). Medicinal plants: traditions of yesterday and drugs of tomorrow. Molecular Aspects of Medicine, 27(1), 1-93. [CrossRef]
4. Lin, L.L., Shan, J.J., Xie, T., Xu, J.Y., Shen, C.S., Di, L.Q., Chen, J.B., Wang, S.C. (2016). Application of traditional Chinese medical herbs in prevention and treatment of the respiratory syncytial virus. Evidence Based Complementary Alternative Medicine, 2016, 6082729. [CrossRef]
5. Lin T.Z., Hsu W.C., Lin C.C (2014). Antiviral natural products and herbal medicines. Journal of Traditional and Complement Medicine, 4(1), 24-35. [CrossRef]
6. Sebastian, D., Nirmal, S. (2020). Pharmacognostic standardization and preliminary phytochemical studies of Bauhinia acuminata. Journal of Pharmacognosy and Phytochemistry, 9(2), 2150-2154.
7. Sebastian, D., Fleming, A.T. (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.
8. Roy, M.N., Naz, T., Khan, A., Ali, H. (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), 762. [CrossRef]
9. Govindula, A., Reddy, M.S., Manjula, M., Reddy, M.S., Kalyani, P. (2019). Invivo antihyperlipidemic activity and preliminary phytochemical screening of Bauhinia acuminata. International Journal of Pharma Sciences and Scientific Research, 11(2), 1000-1008.
10. Dutta, S., Hossain, S., Islam, E., Haque, U., Parvin, S. (2020). Assessment of antioxidant and anti-inflammatory activities of stem bark of Bauhinia acuminata L. Bio medical Journal of Scientific and Technical Research, 24(5), 18519-18527. [CrossRef]
11. Reddy, P.S., Lokhande, K.B., Nagar, S., Reddy, V.D., Murthy, P.S., Swamy, K.V. (2018). Molecularmodeling, docking, dynamicsandsimulation of gefitinibanditsderivativeswith EGFR in non-smallcelllungcancer. Current Computer Aided Drug Design, 14(3), 246-252. [CrossRef]
12. Tecalco-Cruz, A.C., Ramírez-Jarquín, J.O., Cruz-Ramos, E. (2019). Estrogen receptor alpha and its ubiquitination in breast cancer cells. Current Drug Targets, 20(6), 690-704.
13. Dirir, A.M., Daou, M., Yousef, A.F., Yousef, L.F. (2021). A review of alpha-glucosidase inhibitors from plants as potential candidates for the treatment of type-2 diabetes. Phytochemistry Reviews. [CrossRef]
14. März, W., Köenig, W. (2003). HMG CoA Reductase inhibition: anti-inflammatory effects beyond lipid lowering? Journal of Cardiovascular Risk, 10(3), 169-179. [CrossRef]
15. Kurumbail, R.G., Stevens, A.M., Gierse, J.K., McDonald, J.J., Stegeman, R.A., Pak, J.Y., Gildehaus, D., Miyashiro, J.M., Penning, T.D., Seibert, K., Isakson, P.C., Stallings, W.C. (1996).
Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents. Nature, 384(6610), 644-648. [CrossRef]
16. Ercan, S., Ercan, Ç. (2021). A molecular docking study of potential inhibitors and repurposed drugs against SARS-CoV-2 main protease enzyme. Journal of the Indian Chemical Society, 98(3), 100041. [CrossRef]
17. Protein Data Bank (PDB) [CrossRef]
18. AutoDockVina. v.1.2.0, the free GUI for AutoDock Vina. [CrossRef]
19. Pharmit: interactive exploration of chemical space. [CrossRef] 20. MuniSireesha, S., Bhowmik, D., Soujanya, D., Brijitha, G., AndJyothi, V. (2021). Computational validation of tacrine analogs as antialzheimer’s agents against acetylcholinesterases. International Journal of Biology, Pharmacy and Allied Sciences, 10(10), 243-254. [CrossRef]
21. Barnum, D., Greene, J., Smellie, A., Sprague, P. (1996). Identification of common functional configurations among molecules. Journal of Chemical Information and Computer Sciences, 36(3), 563–571. [CrossRef]
22. Kudumula, Divya, N., Sravika, N., Priya, S., Anusha, P., Jyotsna, M.S. (2021). Molecular properties, biological activity results, and toxicity predictions of the plant components present in Bauhinia Acuminata. International Journal of Scientific Research and Management, 9(7), 408- 414. [CrossRef]