Molecular docking study of anticancer activity of some s-triazine derivatives as HDAC6 inhibitors

Các tác giả

  • Pham Canh Em Đại học Y Dược Thành phố Hồ Chí Minh, Trường Đại học Quốc tế Hồng Bàng
  • Le Thi Tuong Vi Đại học Y Dược Thành phố Hồ Chí Minh
  • Truong Ngoc Tuyen Đại học Y Dược Thành phố Hồ Chí Minh
DOI: https://doi.org/10.59294/HIUJS.VOL.5.2023.543

Từ khóa:

triazin, kháng ung thư, in silico, docking phân tử, HDAC6

Tóm tắt

A novel series of s-triazine derivatives was designed and screened for in silico anticancer activity in histone deacetylase 6 (HDAC6) target by molecular docking method using AutoDock Vina. Compound 12 showed the strongest interactions among all tested compounds with the affinity value of -11.3 Kcal/mol compared to the reference drugs Gedatolisib (-8.9 Kcal/mol) and Paclitaxel (-9.0 Kcal/mol) at the active site of HDAC6. In particular, compound 12 established strong hydrogen bonds and showed hydrophobic interactions that resemble Gedatolisib and Paclitaxel at amino acids such as SER150, LYS142, TRP261, and ALA145. Therefore, this compound could be a potential lead molecule and support for experimental testing against an HDAC6 enzyme as an anticancer agent.

Abstract

A novel series of s-triazine derivatives was designed and screened for in silico anticancer activity in histone deacetylase 6 (HDAC6) target by molecular docking method using AutoDock Vina. Compound 12 showed the strongest interactions among all tested compounds with the affinity value of -11.3 Kcal/mol compared to the reference drugs Gedatolisib (-8.9 Kcal/mol) and Paclitaxel (-9.0 Kcal/mol) at the active site of HDAC6. In particular, compound 12 established strong hydrogen bonds and showed hydrophobic interactions that resemble Gedatolisib and Paclitaxel at amino acids such as SER150, LYS142, TRP261, and ALA145. Therefore, this compound could be a potential lead molecule and support for experimental testing against an HDAC6 enzyme as an anticancer agent.

Tài liệu tham khảo

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DOI: https://doi.org/10.1039/D2RA06667J

[4] P. C. Em, L. T. Tuong Vi and N. T. Tuyen, “Design, synthesis, bio-evaluation, and in silico studies of some N-substituted 6-(chloro/nitro)-1H-benzimidazole derivatives as antimicrobial and anticancer agents,” RSC Adv., vol. 12(33), pp. 21621-21646, 2022. DOI: 10.1039/d2ra03491c.

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DOI: https://doi.org/10.1021/acsomega.2c05206

Tải xuống

Số lượt xem: 1369
Tải xuống: 86

Đã xuất bản

24.12.2023

Cách trích dẫn

[1]
P. C. E. Phạm Cảnh Em, L. T. T. V. Lê Thị Tường Vi, và T. N. T. Trương Ngọc Tuyền, “Molecular docking study of anticancer activity of some s-triazine derivatives as HDAC6 inhibitors”, HIUJS, vol 5, số p.h ENGLISH JOURNAL, tr 1–10, tháng 12 2023.

Số

Chuyên mục

HEALTH SCIENCES

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