Cargando…

Structure-property relationship in thioxotriaza-spiro derivative: Crystal structure and molecular docking analysis against SARS-CoV-2 main protease

Detailed structural and non-covalent interactions in thioxotriaza-spiroderivative (DZ2) are investigated by single crystal structure anslysis and computational approaches. Its results were compared with the previously reported spiroderivative (DZ1). The crystal structure analysis revealed various C–...

Descripción completa

Detalles Bibliográficos
Autores principales:	Mahesha, Udaya Kumar, A.H., Vindya, K.G., Pampa, K.J., Rangappa, K.S., Lokanath, N.K.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier B.V. 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8520729/ https://www.ncbi.nlm.nih.gov/pubmed/34697506 http://dx.doi.org/10.1016/j.molstruc.2021.131746

Ejemplares similares

Crystal structure of 1-ethylspiro[imidazolidine-4,1′-indane]-2,5-dione
por: Hussein, Wahraan Mohammed, et al.
Publicado: (2014)

Crystal structure of 1′-ethylspiro[chroman-4,4′-imidazolidine]-2′,5′-dione: a hydantoine derivative
por: Benaka Prasad, S. B., et al.
Publicado: (2015)

[4-(4-Methoxyphenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl][4-(trifluoromethyl)phenyl]methanone
por: Pampa, K. J., et al.
Publicado: (2013)

Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors
por: Cardoso, Wesley B., et al.
Publicado: (2021)

Crystal structure of 1′-(2-methylpropyl)-2,3-dihydrospiro[1-benzothiopyran-4,4′-imidazolidine]-2′,5′-dione
por: Theodore, Cynthia E., et al.
Publicado: (2014)

Screening of potential inhibitors targeting the main protease structure of SARS-CoV-2 via molecular docking
por: Yang, Xinbo, et al.
Publicado: (2022)

Structural dynamics of COVID-19 main protease
por: Shekaari, Ashkan, et al.
Publicado: (2021)

Quaternary Structure of the SARS Coronavirus Main Protease
por: Chang, Gu-Gang
Publicado: (2009)

Molecular docking and dynamics simulation of main protease of SARS-CoV-2 with naproxen derivative
por: K Hussein, Rageh, et al.
Publicado: (2023)

Crystal structure of SARS-CoV-2 main protease in complex with protease inhibitor PF-07321332
por: Zhao, Yao, et al.
Publicado: (2021)

Crystal Structure of Human Coronavirus NL63 Main Protease in Complex With an Inhibitor
por: Yang, Kailin, et al.
Publicado: (2015)

Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses
por: Zvornicanin, Sarah N., et al.
Publicado: (2023)

Design of new bis-triazolyl structure for identification of inhibitory activity on COVID-19 main protease by molecular docking approach
por: Singh, Gurjaspreet, et al.
Publicado: (2022)

Crystal structure of (R)-6′-bromo-3,3-dimethyl-3′,4′-dihydro-2′H-spiro[cyclohexane-1,3′-1,2,4-benzothiadiazine] 1′,1′-dioxide
por: Shinoj Kumar, P. P., et al.
Publicado: (2014)

Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19
por: Hussein, R.K., et al.
Publicado: (2021)

Structure features of peptide-type SARS-CoV main protease inhibitors: Quantitative structure activity relationship study
por: Masand, Vijay H., et al.
Publicado: (2020)

Crystal structure of N-(3-hydroxyphenyl)succinimide
por: Suchetan, P. A., et al.
Publicado: (2014)

Chlorhexidine and SARS-CoV-2 main protease: Molecular docking study
por: Grover, Vishakha, et al.
Publicado: (2022)

The crystal structure of main protease from mouse hepatitis virus A59 in complex with an inhibitor
por: Cui, Wen, et al.
Publicado: (2019)

SARS-CoV-2 main protease inhibition by compounds isolated from Luffa cylindrica using molecular docking
por: Cao, Thao Quyen, et al.
Publicado: (2021)

Crystal structure of 2-chloro-N-(3-fluorophenyl)acetamide
por: Sreenivasa, S., et al.
Publicado: (2015)

Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies
por: Halimi, Mohammad, et al.
Publicado: (2022)

2-Chloro-N-(4-methoxybenzoyl)benzenesulfonamide
por: Sreenivasa, S, et al.
Publicado: (2014)

Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease
por: Marinho, Emanuelle Machado, et al.
Publicado: (2020)

Synthesis of New Binary Thiazole-Based Heterocycles and Their Molecular Docking Study as COVID-19 Main Protease (M(pro)) Inhibitors
por: Abdel-Latif, E., et al.
Publicado: (2021)

Structure of SARS-CoV-2 main protease in the apo state
por: Zhou, Xuelan, et al.
Publicado: (2020)

Insights into the structural properties of SARS-CoV-2 main protease
por: Akbayrak, Ibrahim Yagiz, et al.
Publicado: (2022)

Structural analysis of the coronavirus main protease for the design of pan-variant inhibitors
por: Rungruangmaitree, Runchana, et al.
Publicado: (2023)

Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study
por: Mahmud, Shafi, et al.
Publicado: (2021)

Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease
por: de Oliveira, Victor Moreira, et al.
Publicado: (2021)

QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease
por: Song, Fucheng, et al.
Publicado: (2023)

2-(4-Chlorophenyl)-6-methyl-4-(3-methylphenyl)quinoline
por: Prabhuswamy, M, et al.
Publicado: (2012)

6,7-Dimethoxy-2,4-diphenylquinoline
por: Prabhuswamy, M., et al.
Publicado: (2014)

Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188
por: Lockbaum, Gordon J., et al.
Publicado: (2021)

7-Bromo-3,3-dibutyl-8-methoxy-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
por: Deepu, C. V., et al.
Publicado: (2013)

Spiro-Structure: A Good Approach to Achieve Mechanoluminescence Property
por: Liu, Fan, et al.
Publicado: (2019)

Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332
por: Li, Jian, et al.
Publicado: (2022)

Effect of pH on stability of dimer structure of the main protease of coronavirus-2
por: Boonamnaj, Panisak, et al.
Publicado: (2022)

Structural Basis of Main Proteases of Coronavirus Bound to Drug Candidate PF-07304814
por: Li, Jian, et al.
Publicado: (2022)

Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor
por: Hu, Xiaohui, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_vopjbrtfp3k98b1fhpnk9367ub