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Computer-aided rational design of acyclovir analogs to inhibit purine nucleoside phosphorylase

Publish Year: 1398
Type: Journal paper
Language: English
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JR_PBRE-5-2_006

Index date: 30 December 2023

Computer-aided rational design of acyclovir analogs to inhibit purine nucleoside phosphorylase abstract

Purine nucleoside phosphorylase (PNP) is one of the major enzymes in the purine salvage pathway. It is responsible for the elevation of deoxyguanosine, and thus considered as the potent target in T-cell lymphoma. The present study examined acyclovir, reported as a low-affinity PNP inhibitor, for the rational design of new acyclovir derivatives by incorporating halogens, hydroxyl, and bulky amino groups. The molecular actions of designed derivatives were investigated by employing density functional theory, molecular docking, and binding energy calculations. The results revealed that the newly designed compounds were highly stable and showed more affinity to PNP than the parent compound, acyclovir. The quantum mechanics and molecular docking studies suggested that modification of side chains with bulky polar groups provided better binding affinities than substitutions with halogens. The resultant derivatives have strong polar interactions like His257 and Tyr88. Furthermore, the designed derivatives were within the ideal range of ADMET (absorption, distribution, metabolism, elimination, and toxicity) analysis. Considering that, these findings recommend further validation of designed acyclovir derivatives in wet lab confirmatory analysis with the emphasis on the further improvements in the treatment of T-cell-mediated diseases.

Computer-aided rational design of acyclovir analogs to inhibit purine nucleoside phosphorylase Keywords:

Computer-aided rational design of acyclovir analogs to inhibit purine nucleoside phosphorylase authors

Nusrat Jahan Selsi

Department of Pharmacy, University of Science and Technology Chittagong, Bangladesh

Lira Barua

Department of Chemistry, University of Chittagong, Chittagong, Bangladesh

Debpriya Bhattacharjee

Department of Pharmacy, University of Science and Technology Chittagong, Bangladesh

Gulamur Rahman

Department of Pharmacy, University of Science and Technology Chittagong, Bangladesh

Syeda Sakiatuz Zannat

Department of Physics, Astronomy and Mathematics, Faculty of Science and Technology University of Central Lancashire, Lancashire, United Kingdom

Najia Absar Munia

Department of Pharmacy, BGC Trust University Bangladesh, Chandanaish, Bangladesh

Rubaiyat Fahad

Department of Pharmacy, University of Science and Technology Chittagong, Bangladesh

Tanjiba Harun Bipasha

Department of Pharmacy, University of Science and Technology Chittagong, Bangladesh

Azizur Rahman

Department of Pharmacy, Southern University Bangladesh, Chittagong, Bangladesh

Raju Dash

Department of Anatomy, Dongguk University Graduate School of Medicine, Gyeongju, Korea

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