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<p>C-5 curcumin analogues are very important molecules with diverse activities. In the present work, we designed 16 unsymmetrical C-5 curcumin analogues with pyridine ring. Pyridine ring was considered as it itself is part of many biologically active molecules. Newly designed molecules were docked with Urokinase-type plasminogen activator (uPA) and Cyclin-dependent kinase-2 (CDK2) with the help of online screening engine SwissDock. In case of uPA, compounds showed binding energies in range of − 7.44–&#xa0;−8.55&#xa0;kcal/mol. Compounds formed hydrogen bond with Gly-193 and Ser-195 amino acid residues. It is well documented that these residues are part of meta-pocket site S<sub>1</sub> of&#xa0;uPA. Visualization of hydrogen bonds was done using UCSF Chimera. In case of CDK2 enzyme target binding energies were&#xa0;found to be&#xa0;in range of −7.64–&#xa0;−7.07&#xa0;kcal/mol. The docking studies revealed that these compounds do not form any hydrogen bonds with CDK2 enzyme even though it has good binding affinity score. From the present studies, it can be surmised that these molecules on further studies can act to be good inhibitor of these enzymes and hence act good anti-cancer agents.</p>

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Designing of Unsymmetrical C-5 Curcumin Analogues by Molecular Engineering and In Silico Anti-cancer Screening

  • 期刊论文

  • 发表日期：

    2025年2月11日

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  • Akshat Uniyal,
  • Vikas Thakur,
  • Ajay Singh,
  • Jitender Gairolla,
  • Amit Anthwal

摘要

C-5 curcumin analogues are very important molecules with diverse activities. In the present work, we designed 16 unsymmetrical C-5 curcumin analogues with pyridine ring. Pyridine ring was considered as it itself is part of many biologically active molecules. Newly designed molecules were docked with Urokinase-type plasminogen activator (uPA) and Cyclin-dependent kinase-2 (CDK2) with the help of online screening engine SwissDock. In case of uPA, compounds showed binding energies in range of − 7.44– −8.55 kcal/mol. Compounds formed hydrogen bond with Gly-193 and Ser-195 amino acid residues. It is well documented that these residues are part of meta-pocket site S1 of uPA. Visualization of hydrogen bonds was done using UCSF Chimera. In case of CDK2 enzyme target binding energies were found to be in range of −7.64– −7.07 kcal/mol. The docking studies revealed that these compounds do not form any hydrogen bonds with CDK2 enzyme even though it has good binding affinity score. From the present studies, it can be surmised that these molecules on further studies can act to be good inhibitor of these enzymes and hence act good anti-cancer agents.