Cyclin dependent kinases are critical molecules that control cell cycle progression from one phase to the other. However, mutational changes in these molecules lead to the purturbed cell cycle leading to uncontrolled cellular proliferation or cell death. In humans, mutations in cyclin dependent kinase 2 (1GII) is responsible for nearly 50% of cancers. In this paper preliminary in-silico screening were performed of natural polytriterpene phytochemical that are thought to have potential to inhibit mutated 1GII. Out of the two triterpenes boswellic acid and ursolic acid, boswellic acid shows inhibition activity with 1GII. From this study we propose that boswellic acid is promising towards oral cancer than ursolic acid.

The knowledge of the molecular basis of carcinogenesis has helped to discover new, less toxic chemotherapy agents. At present, considerable attention has been focused on identifying the molecular level interactions of naturally occurring Terpene based substances, capable of inhibiting target enzymes. CDKs enzymes are known as cell regulators in eukaryotic cell cycle. In finding new anti-cancer agents, CDKs are used as target enzymes, particular among them are CDK2 enzymes.Computer based Chem-office and Autodock molecular modeling tools used to understand the ways with which Terpene based natural products interacts with Cyclin-dependent kinase 2 (CDK2). Using in-silico techniques, the binding energy between ligands and receptor enzyme are calculated in the form of ∆G in Kcal.mol -1 . The reported binding energies for series of molecules are ranging from -7.96 to -16.62 Kcal.mol -1 . The negative docking energies and a few hydrogen bonds between ligand and receptor enzyme support the affinity of Terpene based compounds with selected enzyme. Number of hydroxyl groups present in ligand enhances the interaction strength and stability of complex. The finding confirms the affinity of Terpene based natural products as CDK2 inhibitor. Inhibition Studies of Naturally Occurring Terpene based Compounds with Cyclin-Dependent Kinase 2 EnzymeSunil H Ganatra* and Amita S Suchak Department of Chemistry, Institute of Science, Civil Lines, India Citation: Ganatra SH, Suchak AS (2012) Inhibition Studies of Naturally Occurring Terpene based Compounds with Cyclin-Dependent Kinase 2 Enzyme. J Comput Sci Syst Biol 5: 068-073.

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Present work is aimed to identify and understand the inhibiting nature of Pyrimidine class of compounds to enoyl acyl carrier protein reductase (Enoyl-ACP reductase), which is one of the main receptor proteins used in drug discovery for screening anti-leprosy agents. Series of Pyrimidine based compounds are virtually designed using the molecular mechanic technique. The designed molecules were docked using with crystal structure of Enoyl-ACP reductase (PDB ID: 2NTV) using Autodock molecular docking software. The method uses rigid-protein and flexible ligand-techniques to acquire maximum conformations of ligand molecules. The docking results were evaluated using the acquired binding energy values for each ligand-protein complex. Those molecules having higher negative binding energy values with higher hydrogen bonds are selected for further analysis.

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