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، جلد ۵، شماره ۲، صفحات ۳۸-۴۸
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| عنوان فارسی |
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| چکیده فارسی مقاله |
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| کلیدواژه‌های فارسی مقاله |
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| عنوان انگلیسی |
Computer-aided rational design of acyclovir analogs to inhibit purine nucleoside phosphorylase |
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| چکیده انگلیسی مقاله |
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. |
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| کلیدواژه‌های انگلیسی مقاله |
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| نویسندگان مقاله |
| 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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| نشانی اینترنتی |
http://pbr.mazums.ac.ir/browse.php?a_code=A-10-710-1&slc_lang=en&sid=1 |
| فایل مقاله |
اشکال در دسترسی به فایل - ./files/site1/rds_journals/2742/article-2742-2202008.pdf |
| کد مقاله (doi) |
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| زبان مقاله منتشر شده |
en |
| موضوعات مقاله منتشر شده |
طراحی دارو |
| نوع مقاله منتشر شده |
پژوهشی |
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