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Article

Computational Investigation of the Therapeutic Potential of Detarium senegalense in the Management of Erectile Dysfunction

by
Jerius Nkwuda Ejeje
1,2,
Emmanuel Ayodeji Agbebi
3,4,
Makhosazana Siduduzile Mathenjwa-Goqo
5,
Obinna Aru Oje
2,
Precious Eseose Agboinghale
1,6,
Ikechukwu Theophilus Ebe
7,
Tajudeen Olabisi Obafemi
1,
Ezekiel Adewole
8,
Omaka N. Omaka
9,
Sunday Amos Onikanni
1,
Basiru Olaitan Ajiboye
10,
Olaposi Idowu Omotuyi
3,11 and
Babatunji Emmanuel Oyinloye
1,3,5,*
1
Phytomedicine, Biochemical Toxicology and Biotechnology Research Laboratories, Department of Biochemistry, College of Sciences, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria
2
Department of Biochemistry, Faculty of Biological Sciences, Alex Ekwueme Federal University Ndufu Alike Ikwo, P.O. Box 1010, Abakaliki 480101, Nigeria
3
Institute of Drug Research and Development, S.E. Bogoro Center, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria
4
Department of Pharmacognosy and Natural Products, College of Pharmacy, Afe Babalola University, Ado-Ekiti 360001, Nigeria
5
Biotechnology and Structural Biology (BSB) Group, Department of Biochemistry and Microbiology, University of Zululand, KwaDlangezwa 3886, South Africa
6
Department of Chemistry and Biomolecular Sciences, Faculty of Science, University of Ottawa, Ottawa, ON K1N 6N5, Canada
7
Department of Medical Biochemistry, Faculty of Basic Medical Sciences, David Umahi Federal University of Health Sciences, Uburu 491105, Nigeria
8
Department of Chemical Sciences, College of Sciences, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria
9
Department of Chemistry, Faculty of Physical Sciences, Alex Ekwueme Federal University Ndufu Alike Ikwo, P.O. Box 1010, Abakaliki 480101, Nigeria
10
Phytomedicine and Molecular Toxicology Research Laboratory, Department of Biochemistry, Federal University Oye-Ekiti, Oye-Ekiti 360101, Nigeria
11
Department of Pharmacology and Toxicology, College of Pharmacy, Afe Babalola University, PMB 5454, Ado-Ekiti 360001, Nigeria
 
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Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2024, 25(22), 12362; https://doi.org/10.3390/ijms252212362
Submission received: 14 October 2024 / Revised: 9 November 2024 / Accepted: 15 November 2024 / Published: 18 November 2024
(This article belongs to the Special Issue Recent Advances in Medicinal Plants and Natural Products)
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Abstract

Erectile dysfunction (ED) is a multifactorial social problem affecting men worldwide. While phosphodiesterase type 5 inhibitors (PDE5) like sildenafil are commonly used, they often present side effects, underscoring the need for alternative therapies. Therefore, this study investigated the potential of phytochemicals from Detarium senegalense in the management of ED. A library of phytochemicals from Detarium senegalense was generated, prepared, and interacted with six key enzymes implicated in ED, including PDE5, using the Schrödinger Maestro suite. The results identified catechin, epicatechin, and gallic acid as the leading compounds with significant binding affinities for the targeted enzymes. Catechin and epicatechin (−9.877 and −11.408 kcal/mol, respectively) exhibited comparable binding affinities to sildenafil (−11.926 kcal/mol) on PDE5. The MD simulation results also revealed superior stability and ability to maintain interaction with key amino acids at the active site of PDE5 over the entire simulation period for these compounds. These compounds also demonstrated favorable ADMET profiles over sildenafil, including high gastrointestinal absorption and no violation of Lipinski’s rule, indicating good bioavailability and drug likeness. These findings suggest that flavonoids from Detarium senegalense, especially catechin and epicatechin, have potential in the management of ED by interacting with multiple targets involved in its pathogenesis.
Keywords: erectile dysfunction; Detarium senegalense; phosphodiesterase 5; sildenafil; catechin; epicatechin erectile dysfunction; Detarium senegalense; phosphodiesterase 5; sildenafil; catechin; epicatechin

Share and Cite

MDPI and ACS Style

Ejeje, J.N.; Agbebi, E.A.; Mathenjwa-Goqo, M.S.; Oje, O.A.; Agboinghale, P.E.; Ebe, I.T.; Obafemi, T.O.; Adewole, E.; Omaka, O.N.; Onikanni, S.A.; et al. Computational Investigation of the Therapeutic Potential of Detarium senegalense in the Management of Erectile Dysfunction. Int. J. Mol. Sci. 2024, 25, 12362. https://doi.org/10.3390/ijms252212362

AMA Style

Ejeje JN, Agbebi EA, Mathenjwa-Goqo MS, Oje OA, Agboinghale PE, Ebe IT, Obafemi TO, Adewole E, Omaka ON, Onikanni SA, et al. Computational Investigation of the Therapeutic Potential of Detarium senegalense in the Management of Erectile Dysfunction. International Journal of Molecular Sciences. 2024; 25(22):12362. https://doi.org/10.3390/ijms252212362

Chicago/Turabian Style

Ejeje, Jerius Nkwuda, Emmanuel Ayodeji Agbebi, Makhosazana Siduduzile Mathenjwa-Goqo, Obinna Aru Oje, Precious Eseose Agboinghale, Ikechukwu Theophilus Ebe, Tajudeen Olabisi Obafemi, Ezekiel Adewole, Omaka N. Omaka, Sunday Amos Onikanni, and et al. 2024. "Computational Investigation of the Therapeutic Potential of Detarium senegalense in the Management of Erectile Dysfunction" International Journal of Molecular Sciences 25, no. 22: 12362. https://doi.org/10.3390/ijms252212362

APA Style

Ejeje, J. N., Agbebi, E. A., Mathenjwa-Goqo, M. S., Oje, O. A., Agboinghale, P. E., Ebe, I. T., Obafemi, T. O., Adewole, E., Omaka, O. N., Onikanni, S. A., Ajiboye, B. O., Omotuyi, O. I., & Oyinloye, B. E. (2024). Computational Investigation of the Therapeutic Potential of Detarium senegalense in the Management of Erectile Dysfunction. International Journal of Molecular Sciences, 25(22), 12362. https://doi.org/10.3390/ijms252212362

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