Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay

Aminu Chika; Edith Ginika Otalike; Salihu Lawal; Muhammad Tukur Umar; Abdulkadir Usman; Abubakar Mohammed Amali; Mohammed Yahaya; Adamu Ahmed Adamu

doi:10.5455/njppp.2023.13.11528202213022023

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Online Publishing Date:
25 / 02 / 2023

Natl J Physiol Pharm Pharmacol. 2023; 13(4): 813-819

doi: 10.5455/njppp.2023.13.11528202213022023

Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay

Aminu Chika, Edith Ginika Otalike, Salihu Lawal, Muhammad Tukur Umar, Abdulkadir Usman, Abubakar Mohammed Amali, Mohammed Yahaya, Adamu Ahmed Adamu.

Abstract
Background: Computer-aided repositioning of approved drugs is an increasingly popular strategy for the discovery of effective therapies. The potency of the newly repositioned drugs can be optimized using them as a component of an effective drug combination, thereby achieving the desired therapeutic effect at a lower and more tolerable drug concentration.

Aim and Objectives: The aim of the study was to perform structure-based virtual screening and repurposing of FDA-approved drugs for the treatment of methicillin resistance by Staphylococcus aureus (SA) and perform an in vitro validation of the prediction.

Materials and Methods: Following ethical clearance at the Department of Pharmacology and Therapeutics, College of Health Sciences, Usmanu Danfodiyo University Sokoto, molecular docking was performed against 5 validated protein targets involved in the development of methicillin resistance by SA and an in vitro validation of the prediction was done using 3 of the top-ranking drug candidates against methicillin-resistant vancomycin-susceptible strain of the pathogen (ATCC 43300).

Results: Desmopressin and docetaxel, two of the 20 top-ranking repurposed drugs discovered through virtual screening, enhanced the inhibitory effect of oxacillin against the ATCC 43300 SA strain in a ratio-dependent manner, although each of the two drugs singly was only weakly effective against the bacterial strain. The standard drug, vancomycin (also among the top-scoring candidates), alone, was effective against ATCC 43300 strain and in combination with oxacillin, the two drugs produced a ratio-dependent synergistic effect against the bacterial strain.

Conclusion: These findings suggest that oxacillin-based combinations with desmopressin, docetaxel, and the standard drug vancomycin, three of the 20 top-ranking drugs, at optimum ratios, may be beneficial in reversing the resistance of the ATCC 43300 SA strain to oxacillin, thus supporting the prediction of the molecular docking results.

Key words: Staphylococcus aureus; Drug; Combination; Methicillin Resistance; Molecular Docking

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How to Cite this Article

Pubmed Style

Chika A, Otalike EG, Lawal S, Umar MT, Usman A, Amali AM, Yahaya M, Adamu AA. Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay. Natl J Physiol Pharm Pharmacol. 2023; 13(4): 813-819. doi:10.5455/njppp.2023.13.11528202213022023

Web Style

Chika A, Otalike EG, Lawal S, Umar MT, Usman A, Amali AM, Yahaya M, Adamu AA. Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay. https://www.njppp.com/?mno=128007 [Access: March 15, 2024]. doi:10.5455/njppp.2023.13.11528202213022023

AMA (American Medical Association) Style

Chika A, Otalike EG, Lawal S, Umar MT, Usman A, Amali AM, Yahaya M, Adamu AA. Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay. Natl J Physiol Pharm Pharmacol. 2023; 13(4): 813-819. doi:10.5455/njppp.2023.13.11528202213022023

Vancouver/ICMJE Style

Chika A, Otalike EG, Lawal S, Umar MT, Usman A, Amali AM, Yahaya M, Adamu AA. Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay. Natl J Physiol Pharm Pharmacol. (2023), [cited March 15, 2024]; 13(4): 813-819. doi:10.5455/njppp.2023.13.11528202213022023

Harvard Style

Chika, A., Otalike, . E. G., Lawal, . S., Umar, . M. T., Usman, . A., Amali, . A. M., Yahaya, . M. & Adamu, . A. A. (2023) Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay. Natl J Physiol Pharm Pharmacol, 13 (4), 813-819. doi:10.5455/njppp.2023.13.11528202213022023

Turabian Style

Chika, Aminu, Edith Ginika Otalike, Salihu Lawal, Muhammad Tukur Umar, Abdulkadir Usman, Abubakar Mohammed Amali, Mohammed Yahaya, and Adamu Ahmed Adamu. 2023. Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay. National Journal of Physiology, Pharmacy and Pharmacology, 13 (4), 813-819. doi:10.5455/njppp.2023.13.11528202213022023

Chicago Style

Chika, Aminu, Edith Ginika Otalike, Salihu Lawal, Muhammad Tukur Umar, Abdulkadir Usman, Abubakar Mohammed Amali, Mohammed Yahaya, and Adamu Ahmed Adamu. "Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay." National Journal of Physiology, Pharmacy and Pharmacology 13 (2023), 813-819. doi:10.5455/njppp.2023.13.11528202213022023

MLA (The Modern Language Association) Style

Chika, Aminu, Edith Ginika Otalike, Salihu Lawal, Muhammad Tukur Umar, Abdulkadir Usman, Abubakar Mohammed Amali, Mohammed Yahaya, and Adamu Ahmed Adamu. "Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay." National Journal of Physiology, Pharmacy and Pharmacology 13.4 (2023), 813-819. Print. doi:10.5455/njppp.2023.13.11528202213022023

APA (American Psychological Association) Style

Chika, A., Otalike, . E. G., Lawal, . S., Umar, . M. T., Usman, . A., Amali, . A. M., Yahaya, . M. & Adamu, . A. A. (2023) Repositioning of FDA-approved drugs for the treatment of methicillin-resistant Staphylococcus aureus infection: Structure-based virtual screening and in vitro assay. National Journal of Physiology, Pharmacy and Pharmacology, 13 (4), 813-819. doi:10.5455/njppp.2023.13.11528202213022023

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