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
  • [41] In-silico pharmacophoric and molecular docking-based drug discovery against the Main Protease (Mpro) of SARS-CoV-2, a causative agent COVID-19
    Haider, Zeshan
    Subhani, Muhammad Muneeb
    Farooq, Muhammad Ansar
    Ishaq, Maryum
    Khalid, Maryam
    Akram, Muhammad Numan
    Khan, Rao Sohail Ahmad
    Niazi, Adnan Khan
    PAKISTAN JOURNAL OF PHARMACEUTICAL SCIENCES, 2020, 33 (06) : 2697 - 2705
  • [42] An in silico molecular dynamics simulation study on the inhibitors of SARS-CoV-2 proteases (3CLpro and PLpro) to combat COVID-19
    Bera, Krishnendu
    Reeda, V. S. Jeba
    Babila, P. R.
    Dinesh, Dhurvas Chandrasekaran
    Hritz, Jozef
    Karthick, T.
    MOLECULAR SIMULATION, 2021, 47 (14) : 1168 - 1184
  • [43] Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations
    Parmar, Meet
    Thumar, Ritik
    Patel, Bhumi
    Athar, Mohd
    Jha, Prakash C.
    Patel, Dhaval
    STRUCTURAL CHEMISTRY, 2023, 34 (04) : 1309 - 1326
  • [44] Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations
    Meet Parmar
    Ritik Thumar
    Bhumi Patel
    Mohd Athar
    Prakash C. Jha
    Dhaval Patel
    Structural Chemistry, 2023, 34 : 1309 - 1326
  • [45] Prospecting for Cressa cretica to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2
    Shah, Sapan
    Chaple, Dinesh
    Arora, Sumit
    Yende, Subhash
    Mehta, Chetan
    Nayak, Usha
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (12): : 5643 - 5652
  • [46] A year in the life of SARS-CoV-2 Mpro: molecular modeling and analysis of clinically observed Mpro variants from the first year of the COVID-19 pandemic
    Diessner, Elizabeth M.
    Takahashi, Gemma R.
    Cross, Thomas J.
    Butts, Carter T.
    Martin, Rachel W.
    BIOPHYSICAL JOURNAL, 2022, 121 (03) : 38 - 38
  • [47] Targeting COVID-19 (SARS-CoV-2) main protease through phytochemicals of Albizia lebbeck: molecular docking, molecular dynamics simulation, MM–PBSA free energy calculations, and DFT analysis
    Nasiruddin Nalban
    Manish Wanjari
    Rasika Kolhe
    Munaf Tamboli
    Pallavi Jamadagni
    Journal of Proteins and Proteomics, 2024, 15 (2) : 197 - 208
  • [48] Investigation of Furin inhibition to block SARS-CoV-2 spike protein cleavage and Structural stability via molecular docking and molecular dynamics simulations
    Ramakrishnan, Jaganathan
    Chinnamadhu, Archana
    Poomani, Kumaradhas
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2021, 77 : C702 - C702
  • [49] Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 Mpro
    Anbuselvam Mohan
    Nicole Rendine
    Mohammed Kassim Sudheer Mohammed
    Anbuselvam Jeeva
    Hai-Feng Ji
    Venkateswara Rao Talluri
    Molecular Diversity, 2022, 26 : 1645 - 1661
  • [50] Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 Mpro
    Mohan, Anbuselvam
    Rendine, Nicole
    Mohammed, Mohammed Kassim Sudheer
    Jeeva, Anbuselvam
    Ji, Hai-Feng
    Talluri, Venkateswara Rao
    MOLECULAR DIVERSITY, 2022, 26 (03) : 1645 - 1661
12345