Novel Hybrids of Chalcone - Quinoxaline and their Acetylcholinesterase Inhibition through Computational Techniques and Synthetic Methods

Bala Aakash, V (2021) Novel Hybrids of Chalcone - Quinoxaline and their Acetylcholinesterase Inhibition through Computational Techniques and Synthetic Methods. Masters thesis, C. L. Baid Metha College of Pharmacy, Chennai.


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Molecular hybridization (MH) is a strategy used for the design of new chemical entities by the fusion of two different chemotypes. This is an alternative to combination chemotherapy, where two or more drugs of different mechanisms of action were combined for the treatment. However, the simple combination chemotherapy has a high risk of drug−drug interaction. The molecular hybridization is a rational design of new ligands or prototypes based on the recognition of pharmacophoric sub-unities in the molecular structure of two or more known bioactive derivatives which, through the adequate fusion of these sub-unities, lead to the design of new hybrid architectures that maintain pre-selected characteristics of the original templates. Considering the use of known template substances, already evaluated concerning the physicochemical and pharmacological features, toxicity and mechanism of action, it is possible the generation of extensive chemical libraries, constituted by hundreds or even thousands of homologous molecular hybrids, bringing a high level of accumulated information, e.g. structural requirements, ligand-protein interaction mode, site ligand receptor interactions and quantitative structure-activity relationships, which tends to become faster and more efficient the development of new drugs. On the other hand, if the degree of template-hybrid homology is either low or inexistent, massive screening of the generated chemical library should make the discovery of new lead-compounds. AIM OF THE STUDY: To design and evaluate the hybrid Chalcone and Quinoxaline derivatives based on the 2D-QSAR methodologies. To evaluate as an acetylcholinesterase inhibitor in comparison to the standard drug donepezil. OBJECTIVE OF THE STUDY: A. To derive the 2D-QSAR model using QSARINS software. B. To design chalcone-quinoxaline derivatives using CHEMDRAW software. C. To evaluate toxicity, ADME properties for the designed compounds. D. To perform docking studies for the designed compounds using Autodock 4.2 software. E. To synthesize the designed compounds. F. To characterize the novel designed and synthesized compounds.

Item Type: Thesis (Masters)
Additional Information: 261915001
Uncontrolled Keywords: Novel Hybrids, Chalcone – Quinoxaline, Acetylcholinesterase Inhibition, Computational Techniques, Synthetic Methods.
Subjects: PHARMACY > Pharmaceutical Chemistry
Depositing User: Subramani R
Date Deposited: 02 Nov 2022 16:52
Last Modified: 03 Nov 2022 12:58

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