Please use this identifier to cite or link to this item: http://localhost:8080/xmlui/handle/123456789/7831
Title: Activity prediction, structure-based drug design, molecular docking, and pharmacokinetic studies of 1,4-dihydropyridines derivatives as aamylase inhibitors
Authors: Aminu, Khalifa S.
Uzairu, Adamu
Abechi, Stephen E.
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Keywords: a-Amylase
Diabetes
Dihydropyridines
Druglikeness
Molecular docking
Pharmacokinetics
Issue Date: 2024
Publisher: Journal of Taibah University Medical Sciences
Series/Report no.: Original Article;270-286
Abstract: Objectives: Diabetes places a substantial economic burden on countries worldwide. The costs associated with diabetes management, including healthcare services, medications, monitoring equipment, and productivity losses, are substantial. The International Diabetes Federation has estimated that global healthcare expenditures associated with diabetes and its complications exceed hundreds of billions of dollars annually. Therefore, a critical need exists to develop drugs that are highly effective, affordable, and easily accessible to society. Methods: This study explored the structural modification of 1,4-DHP derivatives to identify specific a-amylase inhibitors, with the aim of developing more effective and accessible drugs for diabetes. We evaluated the activity and binding ability of the designed compounds. In addition, we performed drug-likeness and pharmacokinetic studies on the modified compounds. Results: Equation (1) had the highest accuracy, on the basis of internal and external assessment parameters, including R2 int ¼ 0.852, R2 adj ¼ 0.803, Q2 cv ¼ 0.731, and R2 ext ¼ 0.884. Moreover, the five potent analogs identified through structure-based drug design demonstrated a more favorable interaction than observed for the template or acarbose. Additionally, comprehensive studies on the drug-like properties and pharmacokinetics of the designed compounds supported their oral safety and favorable pharmacokinetic profiles. Conclusions: The designed analogs show promise for developing new hypoglycemic agents. Their positive attributes and performance suggest that they may potentially serve as candidates for further research in improving treatments for high blood sugar-associated conditions.
URI: http://localhost:8080/xmlui/handle/123456789/7831
ISSN: 1658-3612
Appears in Collections:Vol 19 No 2 (2024)

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