In Silico Evaluation of Prospective Anti-COVID-19 Drug Candidates as Potential SARS-CoV-2 Main Protease Inhibitors

被引:0
|
作者
Mahmoud A. A. Ibrahim
Alaa H. M. Abdelrahman
Khaled S. Allemailem
Ahmad Almatroudi
Mahmoud F. Moustafa
Mohamed-Elamir F. Hegazy
机构
[1] Minia University,Computational Chemistry Laboratory, Chemistry Department, Faculty of Science
[2] Qassim University,Department of Medical Laboratories, College of Applied Medical Sciences
[3] King Khalid University,Department of Biology, College of Science
[4] South Valley University,Department of Botany & Microbiology, Faculty of Science
[5] National Research Centre,Chemistry of Medicinal Plants Department
来源
The Protein Journal | 2021年 / 40卷
关键词
COVID-19; SARS-CoV-2 main protease; Repositioned drugs; Molecular docking; Molecular dynamics;
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
页码:296 / 309
页数:13
相关论文
共 50 条
  • [31] Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach
    Enmozhi, Sukanth Kumar
    Raja, Kavitha
    Sebastine, Irudhayasamy
    Joseph, Jerrine
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2021, 39 (09): : 3092 - 3098
  • [32] SARS-CoV-2 Infection Triggers Phosphorylation: Potential Target for Anti-COVID-19 Therapeutics
    Chatterjee, Bhaswati
    Thakur, Suman S.
    FRONTIERS IN IMMUNOLOGY, 2022, 13
  • [33] Synthesis, in vitro and in silico evaluation of gallamide and selenogallamide derivatives as inhibitors of the SARS-CoV-2 main protease
    de Carvalho, Maryelle A. G.
    Souza, Gabriella B.
    Tizziani, Tiago
    Pontes, Carime L. M.
    Dambros, Bibiana P.
    de Sousa, Natalia F.
    Scotti, Marcus T.
    Steindel, Mario
    Braga, Antonio L.
    Sandjo, Louis P.
    de Assis, Francisco F.
    ARCHIV DER PHARMAZIE, 2024, 357 (11)
  • [34] Exploration of phenolic acid derivatives as inhibitors of SARS-CoV-2 main protease and receptor binding domain: potential candidates for anti-SARS-CoV-2 therapy
    Shafiq, Nusrat
    Mehroze, Aiman
    Sarwar, Warda
    Arshad, Uzma
    Parveen, Shagufta
    Rashid, Maryam
    Farooq, Ariba
    Rafiq, Naila
    Wondmie, Gezahign Fentahun
    Bin Jardan, Yousef A.
    Brogi, Simone
    Bourhia, Mohammed
    FRONTIERS IN CHEMISTRY, 2023, 11
  • [35] Molecular Docking Unveils Prospective Inhibitors for the SARS-COV-2 Main Protease
    Ahmad, Fawad
    Ikram, Saima
    Ahmad, Jamshaid
    Rehman, Irshad Ur
    Khattak, Saeed Ullah
    Butt, Sadia
    Mushtaq, Maryam
    SAINS MALAYSIANA, 2021, 50 (05): : 1473 - 1484
  • [36] In silico tuning of binding selectivity for new SARS-CoV-2 main protease inhibitors
    Wang, Feng
    Vasilyev, Vladislav
    COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE, 2025, 262
  • [37] Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico study
    de Oliveira, Osmair Vital
    Andreazza Costa, Maria Cristina
    da Costa, Ricardo Marques
    Viegas, Rafael Giordano
    Paluch, Andrew S.
    Castro Ferreira, Marcia Miguel
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023, 41 (05): : 1603 - 1616
  • [38] Fragment-based in silico design of SARS-CoV-2 main protease inhibitors
    Ahmad, Sarfraz
    Mirza, Muhammad Usman
    Kee, Lee Yean
    Nazir, Mamoona
    Rahman, Noorsaadah Abdul
    Trant, John F.
    Abdullah, Iskandar
    CHEMICAL BIOLOGY & DRUG DESIGN, 2021, 98 (04) : 604 - 619
  • [39] Allosteric inhibitors of the main protease of SARS-CoV-2
    Samrat, Subodh Kumar
    Xu, Jimin
    Xie, Xuping
    Gianti, Eleonora
    Chen, Haiying
    Zou, Jing
    Pattis, Jason G.
    Elokely, Khaled
    Lee, Hyun
    Li, Zhong
    Klein, Michael L.
    Shi, Pei-Yong
    Zhou, Jia
    Li, Hongmin
    ANTIVIRAL RESEARCH, 2022, 205
  • [40] Developing inhibitors of the SARS-CoV-2 main protease
    Seitz, Christian
    Markota, Vedran
    Sztain-Pedone, Terra
    Esler, Morgan
    Moghadasi, Arad
    Kennelly, Samantha
    Demir, Ozlem
    Aihara, Hideki
    Harki, Daniel A.
    Harris, Reuben
    McCammon, J. Andrew
    Amaro, Rommie E.
    BIOPHYSICAL JOURNAL, 2022, 121 (03) : 192A - 192A