E-ISSN 2756-4843 | ISSN 0794-5698
 

Research Article 


In silico screening of sesquiterpene lactones as aldose reductase inhibitors

Alhassan Muhammad Alhassan, Ibrahim Malami.

Abstract
Aldose reductase, a key enzyme of a polyol pathway, catalyses NADPH-dependent reduction of glucose to sorbitol. Increased activity of this enzyme is considered as a major factor contributing to the development of diabetic complications; therefore, aldose reductase enzyme serves as an important target for inhibitors useful in diabetic complication treatment. In this work, a database of sesquiterpenes was prepared and screened for a drug like properties. The screening was carried out using theLipinski’s rule. The co-crystallised structure of aldose reductase was obtained from Protein Data bank and prepared for docking. Docking study was performed using 198 sesquiterpene lactones that passed screening, and compounds with the lowest binding energy and favourable binding interactions were selected. Six of the best ranking compounds selected have binding energy ranging from –11.96 Kcal/mol to -9.45 Kcal/mol, which is comparable to that of the standard inhibitor Idd594. They also show good complementarity in their binding to the residues of the binding pocket. The results suggest that the selected sesquiterpene lactones offered a potential inhibitory activity towards aldose reductase enzyme and may serve as a potential lead for further validation in ameliorating diabetic complications.

Key words: Sesquiterpene lactones, Aldose reductase, Binding energy, docking, Autodock


 
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Pubmed Style

Alhassan AM, Malami I, . In silico screening of sesquiterpene lactones as aldose reductase inhibitors. Nig. J. Basic Appl. Sci.. 2020; 28(2): 64-69. doi:10.4314/njbas.v28i2.8


Web Style

Alhassan AM, Malami I, . In silico screening of sesquiterpene lactones as aldose reductase inhibitors. http://www.njbas-udus.com/?mno=97876 [Access: March 25, 2021]. doi:10.4314/njbas.v28i2.8


AMA (American Medical Association) Style

Alhassan AM, Malami I, . In silico screening of sesquiterpene lactones as aldose reductase inhibitors. Nig. J. Basic Appl. Sci.. 2020; 28(2): 64-69. doi:10.4314/njbas.v28i2.8



Vancouver/ICMJE Style

Alhassan AM, Malami I, . In silico screening of sesquiterpene lactones as aldose reductase inhibitors. Nig. J. Basic Appl. Sci.. (2020), [cited March 25, 2021]; 28(2): 64-69. doi:10.4314/njbas.v28i2.8



Harvard Style

Alhassan, A. M., Malami, I. & (2020) In silico screening of sesquiterpene lactones as aldose reductase inhibitors. Nig. J. Basic Appl. Sci., 28 (2), 64-69. doi:10.4314/njbas.v28i2.8



Turabian Style

Alhassan, Alhassan Muhammad, Ibrahim Malami, and . 2020. In silico screening of sesquiterpene lactones as aldose reductase inhibitors. Nigerian Journal of Basic and Applied Sciences, 28 (2), 64-69. doi:10.4314/njbas.v28i2.8



Chicago Style

Alhassan, Alhassan Muhammad, Ibrahim Malami, and . "In silico screening of sesquiterpene lactones as aldose reductase inhibitors." Nigerian Journal of Basic and Applied Sciences 28 (2020), 64-69. doi:10.4314/njbas.v28i2.8



MLA (The Modern Language Association) Style

Alhassan, Alhassan Muhammad, Ibrahim Malami, and . "In silico screening of sesquiterpene lactones as aldose reductase inhibitors." Nigerian Journal of Basic and Applied Sciences 28.2 (2020), 64-69. Print. doi:10.4314/njbas.v28i2.8



APA (American Psychological Association) Style

Alhassan, A. M., Malami, I. & (2020) In silico screening of sesquiterpene lactones as aldose reductase inhibitors. Nigerian Journal of Basic and Applied Sciences, 28 (2), 64-69. doi:10.4314/njbas.v28i2.8





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