DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease

被引：11

作者：

Shahab, Siyamak ^{[1
,2
,3
]}

Sheikhi, Masoome ^{[4
]}

Alnajjar, Radwan ^{[5
,6
]}

Al Saud, Sultan ^{[1
]}

Khancheuski, Maksim ^{[1
]}

Strogova, Aleksandra ^{[1
]}

机构：

[1] Belarusian State Univ, ISEI BSU, Minsk, BELARUS

[2] Natl Acad Sci Belarus, Inst Phys Organ Chem, 13 Surganov Str, Minsk 220072, BELARUS

[3] Natl Acad Sci Belarus, Inst Chem New Mat, 36 Skarina Str, Minsk 220141, BELARUS

[4] Islamic Azad Univ, Young Researchers & Elite Club, Gorgan Branch, Gorgan, Golestan, Iran

[5] Univ Benghazi, Dept Chem, Fac Sci, Benghazi, Libya

[6] Univ Cape Town, Dept Chem, ZA-7701 Rondebosch, South Africa

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1228卷

关键词：

Atazanavir; Coronavirus; 2019-nCoV; DFT; Molecular docking; Electronic properties; DRUG; CONDUCTIVITY; POLARIZATION; COMBINATION; ANISOTROPY; THERAPY;

D O I：

10.1016/j.molstruc.2020.129461

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Atazanavir (ATZ) is an antiviral drug synthesized.ATZ is being investigated for potential application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug ATZ which may work as an inhibitor for the Mpro of 2019nCoV. In the present work, the first time the molecular structure of ATZ molecule has been studied using Density Functional Theory (CAMB3LYP/6-31G*) in solvent water. The electronic properties, atomic charges, MEP, NBO analysis, and excitation energies of ATZ have also been studied. The interaction of ATZ compound with the Coronavirus was performed by molecular docking studies. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：10

共 32 条

[1] Atazanavir/ritonavir-based combination antiretroviral therapy for treatment of HIV-1 infection in adults [J].

Achenbach, Chad J. ;

Darin, Kristin M. ;

Murphy, Robert L. ;

Katlama, Christine .

FUTURE VIROLOGY, 2011, 6 (02) :157-177

[2] Theoretical investigation of N-trans-cinnamylidene-m-toluidine by DFT method and molecular docking studies [J].

Ancin, Nilgun Ataunal ;

Oztas, Selma Gul ;

Kucukterzi, Onder ;

Oztas, Nursen Altuntas .

JOURNAL OF MOLECULAR STRUCTURE, 2019, 1198

[3]

[Anonymous], HYPERCHEM PROF REL 8

[4] Update 1 of: Electrophilicity Index [J].

Chattaraj, Pratim Kumar ;

Roy, Debesh Ranjan .

CHEMICAL REVIEWS, 2007, 107 (09) :PR46-PR74

[5] Therapeutic drug monitoring of the HIV protease inhibitor atazanavir in clinical practice [J].

Cleijsen, R. M. M. ;

De Ende, M. E. Van ;

Kroon, F. P. ;

Lunel, F. Verduyn ;

Koopmans, P. P. ;

Gras, L. ;

De Wolf, F. ;

Burger, D. M. .

JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY, 2007, 60 (04) :897-900

[6]

de Ruyck Jerome, 2016, Adv Appl Bioinform Chem, V9, P1, DOI 10.2147/AABC.S105289

[7] HIV RNA and CD4 cell count response to protease inhibitor therapy in an urban AIDS clinic: Response to both initial and salvage therapy [J].

Deeks, SG ;

Hecht, FM ;

Swanson, M ;

Elbeik, T ;

Loftus, R ;

Cohen, PT ;

Grant, RM .

AIDS, 1999, 13 (06) :F35-F43

[8]

Frisch A., 2000, GAUSSVIEW User Manual

[9]

Frisch M.J., 2019, Gaussian 16, DOI DOI 10.1159/000348293

[10] Review of atazanavir: a novel HIV protease inhibitor [J].

Fuster, D ;

Clotet, B .

EXPERT OPINION ON PHARMACOTHERAPY, 2005, 6 (09) :1565-1572

← 1 2 3 4 →