In silico modeling and molecular docking insights of kaempferitrin for colon cancer-related molecular targets |
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| Affiliation: | 1. Molecular Oncology Lab, Department of Biochemistry, Periyar University, Salem, Tamil Nadu 636011, India;2. Department of Bioinformatics, Bharathiar University, Coimbatore, Tamil Nadu 641046, India;3. Department of Epidemic Disease Research, Institute for Research & Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia;4. National Centre for Biotechnology, King Abdulaziz City for Science and Technology (KACST), P.O. Box 6086, Riyadh 11442, Saudi Arabia;5. Laboratory Medicine Department, Faculty of Applied Medical Sciences, Umm Al-Qura University, Makkah, Saudi Arabia;6. Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia;7. Collaborative Innovation Center for Advanced Organic Chemical Materials Co-constructed by the Province and Ministry, Ministry of Education Key Laboratory for the Synthesis and Application of Organic Functional Molecules and College of Chemistry and Chemical Engineering, Hubei University, Wuhan 430062, China;8. Department of Applied Bioscience, Konkuk University, Seoul 05029, Republic of Korea |
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| Abstract: | 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. |
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| Keywords: | Colorectal cancer Molecular docking Binding score PARP CDK-2 Chk1 iNOS CYP17A1 Anti-apoptotic proteins |
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