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ISSN 2063-5346
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Design, molecular docking, ADMET prediction and In-vitro Screening of Novel Indane-1, 3-Dione Derivatives Against Helminthic Infections

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Nitin Londhe1, Karthickeyan Krishnan2
» doi: 10.48047/ecb/2023.12.si7.520

Abstract

The Indane 1.3 dione nucleus is a useful structural moiety for the development of molecules for various pharmacological activities. We herein report the design, docking, and Absorption, Distribution, Metabolism, Excretion, Toxicity (ADMET) prediction studies of substituted of 2-(aryl methylene)-(1H)-indane-l,3-(2H)-diones derivatives as antheminitics. The synthesized molecules were subjected for the calculations of drug-likeness properties, Lipinski rule, Veber’s rule, ADME analysis and molecular docking. From this initial screening through Lipinski rule, Veber’s rule, ADME calculations, and drug-likeness properties, all the molecules successfully passed all the filters and displayed most drug-likeness nature. From molecular docking results, we have selected Compound I, VII, IX, XIII, XV for the wet lab synthesis and evaluation of anthelmintic activity. The structures of all the synthesized compounds were confirmed by spectral analysis and screened for antihelminthic activity against Pheretima posthuma using albendazole as reference compounds. Compounds selected I, VII, IX, XIII, XV showed good activity against Indian earthworms (Pheretima posthuma) in comparison to albendazole

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