Design of selective ATP-competitive inhibitors targeting DFG-IN conformation OF CDK1 against cervical cancer

Registration ID: IJNRD_302934

Published ID: IJNRD2412268

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Sivaranjani Pakala, Umakanth Naik, Bhavya Krishnan, Alok Sachan, Umamaheswari Amineni

Cervical cancer, cyclin dependent kinase 1, molecular docking, virtual screening and molecular dynamic simulations

Cervical cancer is a leading global health issue and the fourth most common cause of cancer-related deaths after breast, colorectal, and lung cancers. Cervical cancer poses a major threat to women’s health, with India accounting for one in five global cases, representing the highest burden of cervical cancer worldwide. As one of the cutting-edge cancer treatments, targeted drug therapy offers high efficiency, low side effects, and minimal drug resistance but is limited by few druggable targets, poor patient coverage, and inadequate alternatives for resistance, making the identification and evaluation of novel therapeutic targets a key focus in cervical cancer research. Cyclin-Dependent Kinase 1 (CDK1), a conserved serine/threonine kinase, plays a pivotal role in cell cycle regulation, particularly in the G2 to M phase transition, by forming active complexes with cyclins especially cyclin B. Its interaction with various proteins and involvement in critical pathways driving cell division underscore its significance in cervical cancer. The deregulation of CDK1 disrupts normal cell cycle control, leading to uncontrolled cell proliferation and tumor development in cervical cancer, making CDK1 a promising therapeutic target for therapeutic intervention. CDK1’s structure includes the DFG (Asp-Phe-Gly) motif, which is crucial for its function. The DFG-in conformation represents the active state, facilitating substrate binding and catalytic activity by coordinating with a magnesium ion for ATP binding. Inhibitors targeting this conformation are type I inhibitors, binding to the ATP-binding pocket to block CDK1 activity. The DFG-out conformation is inactive, preventing ATP binding. Hence, in the present study selective ATP-competitive inhibitors targeting "DFG-in" conformation of CDK1 were designed using computational techniques such as molecular docking, virtual screening and molecular dynamics simulations.

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Sivaranjani Pakala, Umakanth Naik, Bhavya Krishnan, Alok Sachan, & Umamaheswari Amineni (December-2024). Design of selective ATP-competitive inhibitors targeting DFG-IN conformation OF CDK1 against cervical cancer. INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT, 9(12), c546-c560. https://ijnrd.org/papers/IJNRD2412268.pdf

Volume 9 Issue 12, December-2024

Pages : c546-c560

Paper Reg. ID: IJNRD_302934

Published Paper Id: IJNRD2412268

Research Area: Life Sciences All

Author Type: Indian Author

Country: Tirupati, Alipiri road, India

Published Paper PDF: https://ijnrd.org/papers/IJNRD2412268.pdf

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