నైరూప్య

Insilico toxicity prediction, synthesis, characterization, antimicrobial and antioxidant activity of different di substituted chalcones.

Shaik Ammaji*, K Ashok, K Praveen, CH Sunddep, K Sandeep

In this we reported the synthesis of novel series of 4'-chloro-3'-nitro-phenyl-(3-keto-1,2diene-1- flurobenzene), 4'-chloro-3'nitro-phenyl-(3-keto-1,2diene-1-chlorobenzene), 4'-chloro-3'-nitro- phenyl- (3-keto-1,2diene-1-thiophene), 4'-chloro-3'nitro-phenyl-(3-keto-1,2diene-1-pyridine), 4'-chloro-3'nitrophenyl-(3-keto-1,2diene-1-furon). The target compounds were synthesized by the Claisen-schimidt condensation using acid and base as a reaction catalyst. Insilico optimization methods by use of different data base like molin spiration for molecular properties, bioactivity, ochem for biological data, pre ADME for pharmacokinetic properties, preToxicity for toxicity profile of the compounds, swiss ADME for pharmacokinetic property, Swiss toxicity for biological toxicity of the compounds, and Osiris (datawarrior) for toxicity prediction for active lead molecules identification. From the result compounds indented as active leads they used to evaluate different biological activity. The compounds also pass the amees test mainly for mutagenecity detection that compounds shows mutagencity towards the test organism they also safe to inhibit cytochrome P450 enzyme subunits like cyp1A2, cyp2C9, cyp2C19 which are located in endoplasmic reticulum. Alpha beta unsaturated chalcones have excellent antioxidant and antimicrobial activity so the synthesized compounds were screened for their antimicrobial by using five bacterial strains and three fungal strains and antioxidant activity by DPPH method. From anti-oxidant results compound 3a, 3b, 3c show significant activity the assay values are nearer to standard drug value.