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Ngày xuất bản: 24/06/2023
Ngày xuất bản Online: 23/06/2023
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DOI: https://doi.org/10.52714/dthu.12.5.2023.1070
Số xuất bản
Tập 12 Số 5 (2023): Chuyên san Khoa học Tự nhiên (Tiếng Anh)
Chuyên mục
Natural Sciences Issue
Trích dẫn bài báo
Huynh, T. N. T., Tran, T. T. T., Pham, T. M. H., & Quach, K. Q. (2023). Study on the interaction mechanism of penciclovir drug on 3CLpro of SAR-CoV-2 by simulation methods. Tạp chí Khoa học Đại học Đồng Tháp, 12(5), 42-47. https://doi.org/10.52714/dthu.12.5.2023.1070

Study on the interaction mechanism of penciclovir drug on 3CLpro of SAR-CoV-2 by simulation methods

Huynh Thi Ngoc Thanh1, Tran Thi Thanh Thu2, Pham Thi My Hanh2, Quach Kha Quang3,
1 Center for Practice - Experiments, Dong Thap University, Vietnam
2 Department of Natural Sciences Teacher Education, Dong Thap University, Vietnam
3 International Affairs Office, Dong Thap University, Vietnam

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Tóm tắt

Since the outbreak of SAR-CoV-2 infections in Wuhan (China), researched communication is on race to investigate the specific antiviral drug for Covid-19 treatment. 3CLpro main protease is chosen as a protein target because of its high value in preventing the SAR-CoV-2 viral replications. In this study, we hereby aim to clarify the efficiency of Penciclovir in inhibiting the mechanic of 3CLpro target of SAR-CoV-2. Using docking simulation and molecular dynamic simulation (SMD), the interaction of Penciclovir with 3CLpro target was investigated. The results show that Penciclovir strongly interacts with 3CLpro target, and the non-binding interaction plays a more important role than hydrogen bonding in the steady state of the receptor-ligand conformation.

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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

Từ khóa

3CLpro, SAR-CoV-2, Penciclovir, docking method, SMD method

Tài liệu tham khảo

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