Insightful Bio-Evaluation of 1,2,4-Thiadiazole-1,2,4-Triazole derivatives as Anti-ubiquitin Ligase Down-regulating Human Lung Cancer.

Research Journal of Pharmaceutical, Biological and Chemical Sciences

article

Adewusi John ADEPOJU¹  Abel Kolawole OYEBAMIJI¹  Sunday Adewale AKINTELU³  Idowu Jesulayomi ADEOSUN⁴  Olubunmi Modupe JOSIAH²  Ayomide peter AJAYI²  Dayo Felix LATONA⁵  Moriam Dasola ADEOYE⁶  Akintomiwa O. ESAN¹  Banjo SEMIRE.¹ 

[1]Computational Chemistry Research Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology

[2]Department of Basic Sciences, Adeleke University

[3]School of Chemistry and Chemical Engineering, Beijing Institute of Technology

[4]Department of Microbiology, Laboratory of Molecular of Biology, Immunology and Bioinformatics, Adeleke University

[5]Department of Pure and Applied Chemistry, Osun State University

[6]Department of Chemical Sciences, Fountain University

[7]School of Chemical Sciences, Universiti Sains Malaysia

关键词: 1;    2;    4-Thiadiazole;    ubiquitin ligase;    1;    2;    4-Triazole;    cancer;    QSAR;    Molecular docking;   

DOI  :  10.33887/rjpbcs/2021.12.4.17

学科分类：工程和技术（综合）

来源: Research Journal of Pharmaceutical, Biological and Chemical Sciences

【 摘 要 】

Human lung cancer still remains one of the dangerous diseases among human being worldwide.The danger of this disease in medical world remains colossal and this has drawn the attention of seasonedresearcher to find lasting solution to this menace. Thus, eight 1,2,4-thiadiazole-1,2,4-triazole derivativeswere investigated to observe their anti-ubiquitin ligase thereby reducing human lung cancer. Thesoftware used to achieve this work were Spartan 14 (optimization), PANDEL (for generating 2Ddescriptors), Pymol (for treating downloaded protein), Autodock Tool (for locating binding site in thedownloaded protein and for converting ligand and receptor to .pdbqt format from .pdb format), Autodock vina (for docking calculation) and discovery studio (for viewing the non-bonding interactionbetween the docked complexes). Ten 2D descriptors were selected from the entire descriptors in order todescribe anti-ubiquitin ligase properties of 1,2,4-thiadiazole-1,2,4-triazole derivatives. Also, thedeveloped QSAR model was observed to be predictive using the closeness the experimental IC50 to thepredicted IC50 as well as the correlation coefficient (0.990) and adjusted correlation coefficient (0.976).More so, the calculated binding showed that compound h (-6.9 kcal/mol) possess ability to inhibitubiquitin ligase than other studied compounds as well as Etoposide (Standard).

【 授权许可】

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