In-Silico Study on Anti-cancer Activity of Selected Alkaloids from Catharanthus roseus doi.org/10.26538/tjnpr/v5i7.25

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Published: Jul 1, 2021
Keywords:
Cancer, Alkaloids, Catharanthus roseus, DFT, Docking, ADMET

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Abel K. Oyebamiji
Department of Basic Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria
Adewale S. Akintelu
School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, China
Oluwatumininu A. Mutiu
Department of Chemical Sciences, Osun State University, Osogbo, Osun State, Nigeria
Idowu J. Adeosun
Department of Microbiology, Laboratory of Molecular of Biology, Immunology and Bioinformatics, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria
Mary O. Kaka
Department of Microbiology, Laboratory of Molecular of Biology, Immunology and Bioinformatics, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria
Titilayo M.
Department of Microbiology, Laboratory of Molecular of Biology, Immunology and Bioinformatics, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria
Olotu
Ayodele E. Soetan
Department of Pharmacology, College of Medicine, Bowen University, Iwo, Osun State, Nigeria
Joy M. Adelowo
Department of Basic Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria
Banjo Semire
Computational Chemistry Research Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, Nigeria

Abstract

Cancer still remains one of the dangerous infirmities among Homo sapiens. The vulnerability of this disease in homeopathic world is still grievous. This work was aimed at identifying the descriptors which describe anti-cancer activities of the alkaloid(s) present in Catharanthus roseus and to investigate the non-bonding interactions between the studied compounds with highest binding affinity and the receptors. Hence, ten alkaloids compounds from Catharanthus roseus were optimized using Spartan 14 and docking study was accomplished via Pymol, Autodock Tool, Auto dock vina and discovery studio. The selected descriptors obtained from the studied alkaloids in Catharanthus roseus described the biological properties of the studied compounds. Effective correlation was also observed between MW, HBD, HBA, DM for compound A and 3-alpha-hydroxysteroid dehydrogenase type 3 (4xo6) and matriptase (2gv6) while BG, MW, Log P, HBA, HBD for compound E and Mesenchymal-Epithelial Transition Factor (C-met) Kinase (PDB ID: 2wgj) were correlated. More so, the calculated binding affinity revealed that compound A and E (-10.0 kcal/mol and -8.3 kcal/mol) possess ability to inhibit 3α- hydroxysteroid dehydrogenase type 3, Matriptase and mesenchymal-epithelial transition factor (C-met) kinase than other studied compounds as well as Etoposide (Standard). The predicted ADMET properties for compound A and E were observed to be fairly similar to the ADMET propertied of the referenced drug (5-FU). In this work, it was observed that the selected alkaloids from Catharanthus roseus possess potential ability to inhibit the studied cancer cell.

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How to Cite
Oyebamiji, A. K., Akintelu, A. S., Mutiu, O. A., Adeosun, I. J., Kaka, M. O., M., T., Olotu, Soetan, A. E., Adelowo, J. M., & Semire, B. (2021). In-Silico Study on Anti-cancer Activity of Selected Alkaloids from Catharanthus roseus: doi.org/10.26538/tjnpr/v5i7.25. Tropical Journal of Natural Product Research (TJNPR), 5(7), 1315-1322. https://tjnpr.org/index.php/home/article/view/541
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Vol. 5 No. 7 (2021): Tropical Journal of Natural Product Research
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Articles
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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Author Biography

Abel K. Oyebamiji, Department of Basic Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria

Computational Chemistry Research Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, Nigeria

How to Cite

Oyebamiji, A. K., Akintelu, A. S., Mutiu, O. A., Adeosun, I. J., Kaka, M. O., M., T., Olotu, Soetan, A. E., Adelowo, J. M., & Semire, B. (2021). In-Silico Study on Anti-cancer Activity of Selected Alkaloids from Catharanthus roseus: doi.org/10.26538/tjnpr/v5i7.25. Tropical Journal of Natural Product Research (TJNPR), 5(7), 1315-1322. https://tjnpr.org/index.php/home/article/view/541

References

Sejal P and Jayvadan KP. A review on a miracle fruits of Annona muricata, J Pharmacog and Phytochem. 2016; 5(1):137-148.

Ana VC, Efigenia M, Elhadi MY, Eva NO, Annona muricata: A comprehensive review on its traditional medicinal uses, phytochemicals, pharmacological activities, mechanisms of action and toxicity. Arab J Chem. 2018; 11(5):662-691.

Oyebamiji AK, Tolufashe GF, Oyawoye OM, Oyedepo TA, and Semire B. Biological Activity of Selected Compounds from Annona muricata Seed as Antibreast Cancer Agents: Theoretical Study. J Chem. 2020; 6735232:1-10.

Sharma V, Kaur H, Kumar T, Mishra T. Traditional Indian Herb Cathranthus roseus Used as Cancer Treatment: A Review. Int J Pharmacogn Phytochem Res. 2016; 8(12):1926-1928.

Zarani MT, Farid A, Lim JR, Aina QM, Daniel JD, Muktiningsih N, Ezzaty NMR, Sara EG, Hesham AEE. Anticancer Molecules from Catharanthus roseus. Indones JPharm. 2019; 30(3):147156.

Hong NTP, Quan VV, Michael CB, Christopher JS. Phytochemicals Derived from Catharanthus roseus and Their Health Benefits. Technol. 2020; 8:1-16.

Zarani MT, Farid A, Lim JR, Aina QM, Daniel JD, Muktiningsih N, Ezzaty NMR, Sara EG, Hesham AEl Enshasy. Anticancer Molecules from Catharanthus roseus. Indonesian J Pharm. 2019; 30(3):147-156.

Sara EG, Maizatulakmal Y, Muktiningsih N, Daniel JD, Hesham El Enshasy. Antimicrobial Compounds from Catharanthus roseus - A review. Int J Sci. 2019; 8(10):113-121.

Jai NM and Navneet KV. A brief study on Catharanthus Roseus: A review. Int J Pharm Pharm Res. 2017; 2(2):20-23.

Hesham A and Ei E. Anticancer Molecules from Catharanthus roseus. Indones J Pharm. 2019; 30(3):147-146.

Shikhare S. Catharanthus roseus: A Symbol of Hope for Cancer Patients. .Oncol Cancer Case Rep, 2020; 06(3):001

Sara EG, Maizatulakmal Y, Muktiningsih N, Daniel JD, Hesham EE. Antimicrobial Compounds from Catharanthus roseus-A review. Int J Sci Res. 2019; 8(10):113-121.

Oyebamiji AK, Fadare OA, Semire B. Anti-gastric cancer activity of 1,2,3-triazolo[4,5-d]pyrimidine hybrids (1,2,3-TPH): QSAR and molecular docking approaches. Heliyon.2020; 6:e03561.

Oyebamiji AK, Fadare OA, Semire B. Hybrid-based drug design of 1,2,3-triazolepyrimidine-hybrid derivatives: Efficient inhibiting agents of mesenchymal–epithelial

transition factor reducing gastric cancer cell growth. J Chem Res. 2020; 44(5-6):277-280.

Oyebamiji AK, Tolufashe GF, Semire B. Inhibition study on anti-type 3 of 3 α-hydroxysteroid dehydrogenase activity against 1,2,3-triazolo[4,5-D]pyrimidine derivatives: Molecular modelling approach. Sci Afri. 2020; 8:e00444.

Zhang B, Hu X-J, Wang X-Q, Th ´eriault J-F, Zhu D-W, Shang P, Labrie F, Lin S-X. Human 3 α-hydroxysteroid dehydrogenase type 3: structural clues of 5 α-DHT reverse binding and enzyme down-regulation decreasing MCF7 cell growth. Biochem J. 2016; 473:1037-1046.

Yazhuo Z, Mengfang X, Ke J, Shufei W, Hang W, Chunmei F, Yingfen W, Xiaoling L, Xiayu L, Guiyuan L, Zhaoyang Z, Wei X. Function of the c-Met receptor tyrosine kinase in carcinogenesis and associated therapeutic opportunities. Mol Cancer. 2018; 17:45.

Barna RF, Mackei M, Pászti-Gere E, Neogrády Z, Jerzsele Á, Mátis G. The Effects of Matriptase Inhibition on the Inflammatory and Redox Homeostasis of Chicken Hepatic Cell Culture Models. Biomed. 2021; 9:450.

Jeong WT and Lim HB. A UPLC-ESI-Q-TOF method for rapid and reliable identification and quantification of major indole alkaloids in Catharanthus roseus. J. Chromatography B. 2018; 1080:27-36.

Schweizer F, Colinas M, Pollier J, Van Moerkercke A, Bossche RV, de Clercq R and Goossens A. An engineered combinatorial module of transcription factors boosts production of monoterpenoid indole alkaloids in Catharanthus roseus. Metab Eng. 2018; 48:150-162.

Kumar S, Singh A, Kumar B, Singh B, Bahadur L, Lal M. Simultaneous quantitative determination of bioactive terpene indole alkaloids in ethanolic extracts of Catharanthus roseus(L.) G. Don by ultrahigh performance liquid chromatographytandem mass spectrometry. J Pharm Biomed Anal. 2018; 151:32-41.

Moon SH, Mistry B, Kim DH, Pandurangan M. Antioxidant and anticancer potential of bioactive compounds following UV-C light-induced plant cambium meristematic cell cultures. Ind Crops Prod. 2017; 109:62-72.

Liu Z, Wu HL, Li Y, Gu HW, Yin XL, Xie LX. and Yu RQ. Rapid and simultaneous determination of five Vinca alkaloids in Catharanthus roseus and human serum using trilinear component modeling of liquid chromatography–diode array detection data. J Chromatogr B. 2016; 1026:114-123.

Semire B, Oyebamiji AK, Odunola OA. Tailoring of Energy Levels in (2Z)-2-cyano-2-[2-[(E)-2-[2-[(E)-2-(ptolyl)vinyl]thieno[3,2-]thiophen-5-yl]vinyl]pyran-4-ylidene]acetic acid Derivatives via Conjugate Bridge and Fluorination of Acceptor units for Effective D-π-A DyeSensitized Solar Cells: DFT-TDDFT Approach. Res ChemIntermed, 2017; 43:1863-1879.

Oyebamiji AK, Mutiu OA, Amao FA, Oyawoye OM, Oyedepo TA, Adeleke BB, Semire B. Dataset on in-silico investigation on triazole derivatives via molecular modelling approach: A potential glioblastoma inhibitors. Data in Brief. 2021; 34:106703.

Oyebamiji AK, Kaka OM, Akintelu SA, Semire B, Adelowo JM. Theoretical Bio-evaluation of 3,5-dimethoxy-Nvinylbenzenamine Analogues as Potential anti-Sclerotinia sclerotiorum. Pharmacol. online. 2020; 428:427-439..

Oyebamiji KA and Semire B. Studies of 1, 4-Dihydropyridine Derivatives for Anti-Breast Cancer (MCF-7) Activities: Combinations of DFT-QSAR And Docking Methods. NY Sci J. 2016; 9(6):58-66.

Oyewole RO, Oyebamiji AK, Semire B. Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT, QSAR and docking approaches. Heliyon. 2020; 6:e03926.

Oyebamiji AK, Akintelu SA, Amao OP, Kaka MO, Morakinyo AE, Amao FA, Semire B. Dataset on theoretical bio-evaluation of 1,2,4-thiadiazole-1,2,4-triazole analogues against epidermal growth factor receptor kinase down regulating human lung cancer. Data in Brief 2021; 37:107234.

Aswathy L, Jisha RS, Masand VH, Gajbhiye JM, Shibi IG. Design of novel amyloid β aggregation inhibitors using QSAR, pharmacophore modeling, molecular docking and ADME prediction. In Silico Pharmacol. 6(1); (2018):12.

Sabitu BO, Adamu U, Gideon AS, Sani U. Unveiling novel inhibitors of dopamine transporter via in silico drug design, molecular docking, and bioavailability predictions as potential antischizophrenic agents. Future J Pharm Sci. 2021; 7:6