An investigation for the interaction of gamma oryzanol with the Mpro of SARS-CoV-2 to combat COVID-19: DFT, molecular docking, ADME and molecular dynamics simulations (Jan, 10.1080/07391102.2022.2029770, 2022)

被引:0
|
作者
Raman, A. P. S.
Singh, M. B.
Vishvakarma, V. K.
Jain, P.
Kumar, A.
Sachdeva, S.
Kumari, K.
Singh, P.
机构
来源
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 2022年 / 40卷 / 04期
关键词
D O I
10.1080/07391102.2022.2040193
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
引用
收藏
页码:I / II
页数:2
相关论文
共 50 条
  • [21] Targeting SARS-CoV-2 nucleocapsid oligomerization: Insights from molecular docking and molecular dynamics simulations
    Ahamad, Shahzaib
    Gupta, Dinesh
    Kumar, Vijay
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (06): : 2430 - 2443
  • [22] Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (MPro)
    El Khatabi, Khalil
    Aanouz, Ilham
    Alaqarbeh, Marwa
    Ajana, Mohammed Aziz
    Lakhifi, Tahar
    Bouachrine, Mohammed
    BIOIMPACTS, 2022, 12 (02) : 107 - 113
  • [23] Identification of natural inhibitors against Mpro of SARS-CoV-2 by molecular docking, molecular dynamics simulation, and MM/PBSA methods
    Sharma, Priyanka
    Joshi, Tushar
    Mathpal, Shalini
    Joshi, Tanuja
    Pundir, Hemlata
    Chandra, Subhash
    Tamta, Sushma
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (06): : 2757 - 2768
  • [24] Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations
    Zhang, Chuanming
    Zhang, Chao
    Meng, Yanli
    Li, Tai
    Jin, Zhe
    Hou, Shicheng
    Hu, Chun
    MENDELEEV COMMUNICATIONS, 2022, 32 (03) : 334 - 335
  • [25] Editorial: Interaction of Biomolecules and Bioactive Compounds With the SARS-CoV-2 Proteins: Molecular Simulations for the Fight Against Covid-19
    Falconi, Mattia
    Olds, James Leland
    Ramanathan, Arvind
    FRONTIERS IN MOLECULAR BIOSCIENCES, 2022, 9
  • [26] Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease
    Tejera, Eduardo
    Munteanu, Cristian R.
    Lopez-Cortes, Andres
    Cabrera-Andrade, Alejandro
    Perez-Castillo, Yunierkis
    MOLECULES, 2020, 25 (21):
  • [27] Analysis of the mechanism of alliin and allicin against SARS-CoV-2S/ACE2 and SARS-CoV-2 Mpro based on molecular docking and molecular dynamics
    Li, Tianjiao
    Cheng, Bijun
    PROCEEDINGS OF 2023 4TH INTERNATIONAL SYMPOSIUM ON ARTIFICIAL INTELLIGENCE FOR MEDICINE SCIENCE, ISAIMS 2023, 2023, : 1325 - 1331
  • [28] A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations
    Mortuza, Md. Golam
    Roni, Md Abul Hasan
    Kumer, Ajoy
    Biswas, Suvro
    Abu Saleh, Md.
    Islam, Shirmin
    Sadaf, Samia
    Akther, Fahmida
    BIOCHEMISTRY RESEARCH INTERNATIONAL, 2023, 2023
  • [29] Identification of novel SARS-CoV-2 3CLpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses
    Zong, Keli
    Wei, Chaochun
    Li, Wei
    Ruan, Jiajun
    Zhang, Susu
    Li, Jingjing
    Liu, Xiaojing
    Zhao, Xu
    Cao, Ruiyuan
    Yan, Hong
    Li, Xingzhou
    FRONTIERS IN PHARMACOLOGY, 2024, 15
  • [30] DFT, Molecular Docking, ADME, and Cardiotoxicity Studies of Persuasive Thiazoles as Potential Inhibitors of the Main Protease of SARS-CoV-2
    Khan, Muhammad Asim
    Mutahir, Sadaf
    Jabar, Gauhar
    Wenwei, Zhao
    Tariq, Muhammad Atif
    Almehizia, Abdulrahman A.
    Mustafa, Muhammad
    CHEMISTRY & BIODIVERSITY, 2024, 21 (12)