In silico assessment of diterpenes as potential inhibitors of SARS-COV-2 main protease

被引：1

作者：

Abdelrady, Yousef A. ^{[1
]}

Ashraf, Naeem Mahmood ^{[2
]}

Hamid, Arslan ^{[3
]}

Thabet, Hayam S. ^{[4
]}

Sayed, Asmaa M. ^{[5
]}

Salem, Shimaa H. ^{[5
]}

Hassanein, Emad H. M. ^{[6
]}

Sayed, Ahmed M. ^{[7
]}

机构：

[1] Assiut Univ, Fac Pharm, Assiut 71526, Egypt

[2] Univ Punjab, Sch Biochem & Biotechnol, Lahore, Pakistan

[3] Univ Bonn, LIMES Inst AG Netea, Bonn, Germany

[4] Assiut Univ, Fac Vet Med, Microbiol Dept, Asyut 71526, Egypt

[5] Assiut Univ, Fac Sci, Bot & Microbiol Dept, Asyut, Egypt

[6] Al Azhar Univ, Fac Pharm, Dept Pharmacol & Toxicol, Assiut Branch, Assiut 71524, Egypt

[7] Assiut Univ, Fac Sci, Chem Dept, Biochem Lab, Assiut 71516, Egypt

来源：

FUTURE VIROLOGY | 2023年 / 18卷 / 05期

关键词：

diterpenes; inhibitors; molecular docking; Mpro; SARS-CoV-2; DRUG DISCOVERY; SARS;

D O I：

10.2217/fvl-2022-0163

中图分类号：

Q93 [微生物学];

学科分类号：

071005 ; 100705 ;

摘要：

Aim: We aimed to investigate the potential inhibitory effects of diterpenes on SARS-CoV-2 main protease (Mpro). Materials & methods: We performed a virtual screening of diterpenoids against Mpro using molecular docking, molecular dynamics simulation and absorption, distribution, metabolism and excretion) analysis. Results: Some tested compounds followed Lipinski's rule and showed drug-like properties. Some diterpenoids possessed remarkable binding affinities with SARS-CoV-2 Mpro and drug-like pharmacokinetic properties. Three derivatives exhibited structural deviations lower than 1 angstrom. Conclusion: The findings of the study suggest that some of the diterpenes could be candidates as potential inhibitors for Mpro of SARS-CoV-2.

引用

收藏

页码：295 / 308

页数：14

相关论文

共 46 条

[1] Diterpenoids from Euphorbia paralias [J].

Abdelgaleil, SAM ;

Kassem, SMI ;

Doe, M ;

Baba, M ;

Nakatani, M .

PHYTOCHEMISTRY, 2001, 58 (07) :1135-1139

[2] The inhibitory effect of some natural bioactive compounds against SARS-CoV-2 main protease: insights from molecular docking analysis and molecular dynamic simulation [J].

Abdelrheem, Doaa A. ;

Ahmed, Shimaa A. ;

Abd El-Mageed, H. R. ;

Mohamed, Hussein S. ;

Rahman, Aziz A. ;

Elsayed, Khaled N. M. ;

Ahmed, Sayed A. .

JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART A-TOXIC/HAZARDOUS SUBSTANCES & ENVIRONMENTAL ENGINEERING, 2020, 55 (11) :1373-1386

[3] Potential protease inhibitors and their combinations to block SARS-CoV-2 [J].

Abhinand, Chandran S. ;

Nair, Achuthsankar S. ;

Krishnamurthy, Anand ;

Oommen, Oommen V. ;

Sudhakaran, Perumana R. .

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (02) :903-917

[4] Analysis of SARS-CoV-2 RNA-dependent RNA polymerase as a potential therapeutic drug target using a computational approach [J].

Aftab, Syed Ovais ;

Ghouri, Muhammad Zubair ;

Masood, Muhammad Umer ;

Haider, Zeshan ;

Khan, Zulqurnain ;

Ahmad, Aftab ;

Munawar, Nayla .

JOURNAL OF TRANSLATIONAL MEDICINE, 2020, 18 (01)

[5] A Molecular Docking Approach to Evaluate the Pharmacological Properties of Natural and Synthetic Treatment Candidates for Use against Hypertension [J].

Attique, Syed Awais ;

Hassan, Muhammad ;

Usman, Muhammad ;

Atif, Rana Muhammad ;

Mahboob, Shahid ;

Al-Ghanim, Khalid A. ;

Bilal, Muhammad ;

Nawaz, Muhammad Zohaib .

INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH, 2019, 16 (06)

[6]

Cascella M., 2023, Features, evaluation, and treatment of coronavirus (COVID-19)

[7] The Amber biomolecular simulation programs [J].

Case, DA ;

Cheatham, TE ;

Darden, T ;

Gohlke, H ;

Luo, R ;

Merz, KM ;

Onufriev, A ;

Simmerling, C ;

Wang, B ;

Woods, RJ .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (16) :1668-1688

[8] In search of RdRp and Mpro inhibitors against SARS CoV-2: Molecular docking, molecular dynamic simulations and ADMET analysis [J].

Gajjar, Normi D. ;

Dhameliya, Tejas M. ;

Shah, Gaurang B. .

JOURNAL OF MOLECULAR STRUCTURE, 2021, 1239

[9] Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies [J].

Genheden, Samuel ;

Ryde, Ulf .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, 7 (11) :3768-3778

[10] Aromatic abietane diterpenoids: their biological activity and synthesis [J].

Gonzalez, Miguel A. .

NATURAL PRODUCT REPORTS, 2015, 32 (05) :684-704

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