In silico modeling and molecular docking insights of kaempferitrin for colon cancer-related molecular targets

被引：26

作者：

Govindarasu, Mydhili ^{[1
]}

Ganeshan, Shalini ^{[2
]}

Ansari, Mohammad Azam ^{[3
]}

Alomary, Mohammad N. ^{[4
]}

AlYahya, Sami ^{[4
]}

Alghamdi, Saad ^{[5
]}

Almehmadi, Mazen ^{[6
]}

Rajakumar, Govindasamy ^{[7
,8
]}

Thiruvengadam, Muthu ^{[9
]}

Vaiyapuri, Manju ^{[1
]}

机构：

[1] Periyar Univ, Dept Biochem, Mol Oncol Lab, Salem 636011, Tamil Nadu, India

[2] Bharathiar Univ, Dept Bioinformat, Coimbatore 641046, Tamil Nadu, India

[3] Imam Abdulrahman Bin Faisal Univ, Inst Res & Med Consultat IRMC, Dept Epidem Dis Res, POB 1982, Dammam 31441, Saudi Arabia

[4] King Abdulaziz City Sci & Technol KACST, Natl Biotechnol Ctr, POB 6086, Riyadh 11442, Saudi Arabia

[5] Umm Al Qura Univ, Fac Appl Med Sci, Lab Med Dept, Mecca, Saudi Arabia

[6] Taif Univ, Coll Appl Med Sci, Dept Clin Lab Sci, POB 11099, At Taif 21944, Saudi Arabia

[7] Hubei Univ, Minist Educ, Collaborat Innovat Ctr Adv Organ Chem Mat Coconst, Key Lab Synth & Applicat Organ Funct Mol, Wuhan 430062, Peoples R China

[8] Hubei Univ, Coll Chem & Chem Engn, Wuhan 430062, Peoples R China

[9] Konkuk Univ, Dept Appl Biosci, Seoul 05029, South Korea

来源：

JOURNAL OF SAUDI CHEMICAL SOCIETY | 2021年 / 25卷 / 09期

关键词：

Colorectal cancer; Molecular docking; Binding score; PARP; CDK-2; Chk1; iNOS; CYP17A1; Anti-apoptotic proteins; DNA-DAMAGE RESPONSE; NITRIC-OXIDE-SYNTHASE; MATRIX METALLOPROTEINASES; HOMOLOGOUS RECOMBINATION; TUMOR MICROENVIRONMENT; CATALASE INACTIVATION; CHK1; APOPTOSIS; ANTITUMOR; IDENTIFICATION;

D O I：

10.1016/j.jscs.2021.101319

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Colorectal cancer is one of the most common cancers worldwide, and it is also one of the major causes of mortality from cancer. Chemotherapy drugs are generally limited due to various complications, as well as the development of resistance and recurrence. The in silico docking investigation involved exploration of protein or nucleotide, 3D structural modeling, molecular docking, and binding energy calculation. Protein-protein interactions are significant to many biological processes, and their disruption is a leading cause of disease. The use of small molecules to modulate them is gaining popularity, but protein interfaces usually lack specific cavities for processing small molecules. MMP-2, PARP, iNOS, Chk1, proteins were used in the molecular docking analysis of kaempferitrin and 5-flurouracil. The compound kaempferitrin had the highest binding energy scores with most of the target proteins, according to molecular docking results. The findings suggest it could be used to develop new drugs for cancer therapy. (C) 2021 The Authors. Published by Elsevier B.V. on behalf of King Saud University.

引用

页数：21

共 137 条

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