Exploring the Potential of Chromones as Inhibitors of Novel Coronavirus Infection Based on Molecular Docking and Molecular Dynamics Simulation Studies

被引：8

作者：

Sharma, Varruchi ^{[1
]}

Panwar, Anil ^{[2
]}

Sankhyan, Atul ^{[3
]}

Ram, Gobind ^{[4
]}

Sharma, Anil Kumar ^{[5
]}

机构：

[1] Sri Gum Gobind Singh Coll, Dept Biotechnol & Bioinformat, Sect 26, Chandigarh, India

[2] CCS Haryana Agr Univ, Coll Basic Sci & Humanities, Dept Mol Biol Biotechnol & Bioinformat, Hisar 125004, Haryana, India

[3] Govt Dent Coll, Dept Publ Hlth Dent, Shimla, India

[4] Layalpur Khalsa Coll, Dept Biotechnol, Jalandhar, Punjab, India

[5] Maharishi Markandeshwar Deemed Univ, Dept Biotechnol, Mullana Ambala 133207, Haryana, India

来源：

BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY | 2023年 / 13卷 / 02期

关键词：

COVID-19; Chromone; molecular simulation; SARS-Cov-2; infection; inhibitor; COVID-19;

D O I：

10.33263/BRIAC132.104

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The COVID-19 has been declared a global pandemic by the WHO. There are no approved drugs to treat the disease in the present scenario, by which there is an urgent need for best-suited antiviral therapy against COVID-19. Natural compounds (Chromone) have a significant effect on treating COVID-19 and other diseases. Chromone compounds can be used as an adjunctive treatment for SARS-CoV-2 infection. Herein, we have applied a bioinformatics approach to check out the lead molecule's binding capabilities to that of H-Bonding with THE 638 and TYR 612, PI Bonding with VAL622 VAL 610 and PRO 295, that interact with specifically defined residues in substrate binding cavity. Further, molecular simulation studies have been performed that revealed that the ligand's binding made the substrate more fluctuating and dynamic. The study affirms that the Chromone may serve as an effective tool to fight COVID-19 disease having promising binding activities.

引用

页数：8

共 50 条

[31] A combination of pharmacophore modeling, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on PDE4 enzyme inhibitors [J].

Tripuraneni, Naga Srinivas ;

Azam, Mohammed Afzal .

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2016, 34 (11) :2481-2492

[32] Exploring the potential mechanisms of impairment on genitourinary system associated with coronavirus disease 2019 infection: Bioinformatics and molecular simulation analyses [J].

Zhao, Kai ;

Zhang, Dong ;

Xu, Xinchi ;

Wang, Shangqian ;

Liu, Zhanpeng ;

Ren, Xiaohan ;

Zhang, Xu ;

Lu, Zhongwen ;

Ren, Shancheng ;

Qin, Chao .

ASIAN JOURNAL OF UROLOGY, 2023, 10 (03) :344-355

[33] In silico ADMET, molecular docking and molecular simulation-based study of glabridin’s natural and semisynthetic derivatives as potential tyrosinase inhibitors [J].

Arti Kumari ;

Rakesh kumar ;

Gira Sulabh ;

Pratishtha Singh ;

Jainendra Kumar ;

Vijay Kumar Singh ;

Krishna Kumar Ojha .

Advances in Traditional Medicine, 2023, 23 :733-751

[34] In silico ADMET, molecular docking and molecular simulation-based study of glabridin's natural and semisynthetic derivatives as potential tyrosinase inhibitors [J].

Kumari, Arti ;

Kumar, Rakesh ;

Sulabh, Gira ;

Singh, Pratishtha ;

Kumar, Jainendra ;

Singh, Vijay Kumar ;

Ojha, Krishna Kumar .

ADVANCES IN TRADITIONAL MEDICINE, 2023, 23 (03) :733-751

[35] Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors [J].

Sergiy A. Starosyla ;

Galyna P. Volynets ;

Mykola V. Protopopov ;

Volodymyr G. Bdzhola ;

Denis O. Pashevin ;

Valentyna O. Polishchuk ;

Taisiia O. Kozak ;

Dmytro O. Stroi ;

Victor E. Dosenko ;

Sergiy M. Yarmoluk .

Structural Chemistry, 2023, 34 :1157-1171

[36] Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors [J].

Starosyla, Sergiy A. ;

Volynets, Galyna P. ;

Protopopov, Mykola, V ;

Bdzhola, Volodymyr G. ;

Pashevin, Denis O. ;

Polishchuk, Valentyna O. ;

Kozak, Taisiia O. ;

Stroi, Dmytro O. ;

Dosenko, Victor E. ;

Yarmoluk, Sergiy M. .

STRUCTURAL CHEMISTRY, 2023, 34 (03) :1157-1171

[37] Identification of novel inhibitors of SARS-CoV-2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation [J].

Verma, Surjeet ;

Patel, Chirag N. ;

Chandra, Muktesh .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021, 42 (26) :1861-1872

[38] In silico Identification of Potential Small Molecules Targeting Six Proteins in Nipah Virus using Molecular Docking, Pharmacophore and Molecular Dynamics Simulation [J].

John, Arun ;

Joy, Amitha ;

Padman, Midhila ;

Praveena, P. .

LETTERS IN DRUG DESIGN & DISCOVERY, 2023, 20 (05) :604-618

[39] Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations [J].

Shaji, Divya ;

Yamamoto, Shohei ;

Saito, Ryosuke ;

Suzuki, Ryo ;

Nakamura, Shunya ;

Kurita, Noriyuki .

BIOPHYSICAL CHEMISTRY, 2021, 275

[40] Exploring the active compounds of traditional Mongolian medicine in intervention of novel coronavirus (COVID-19) based on molecular docking method [J].

Yu, Jiu-wang ;

Wang, Lu ;

Bao, Li-dao .

JOURNAL OF FUNCTIONAL FOODS, 2020, 71

← 1 2 3 4 5 →