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Chalcones are organic compounds with numerous biotic activities such as anticancer, antibacterial, and antifungal. Using the Claisen-Schmidt condensation reaction, three methoxy substituted chalcone derivatives were synthesized and crystallized using the slow evaporation method. Cytotoxicity evaluation showed that all three compounds were almost inoffensive to VERO cell lines and exhibited excellent anticancer activity on breast cancer (MCF-7) cell lines. Molecular docking analysis confirmed that all three molecules fit well at the active site of the target protein with PDB ID: 1M17. In silico pharmacokinetic analysis reveals that the compounds satisfied Lipinski’s rule of five and can be recommended as oral drug candidates. ADMET properties of the organic synthesized compounds revealed the efficacy of the compounds to be considered as drug candidates for treating breast cancer after in-vivo experiments and clinical authentication.

The recent global COVID-19 pandemic has drawn awareness among the people towards Kabasura Kudineer (KSK) and its healthcare benefits in Tamil Nadu, India. It has been traditionally used for effective management of respiratory ailments such as flu and colds. Nine Phytochemicals were identified through the Gas ChromatographyMass Spectrometry (GCMS) study, from the KSK extract with ethanol. Fourier transforms infrared (FT-IR), FTRAMAN, and UV studies were carried out for spectral investigations on the same KSK extract. The in vitro evaluation reveals the antimicrobial, cytotoxicity, and anticancer activity against human carcinoma (HT29) cells. One of the compounds was utilized for AutoDocking to check the anticancer efficacy of the KSK extract.

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A new chalcone derivative (2E, 4E)-5-(4-(dimethylamino) phenyl)-1-(naphthalen-2-yl) penta-2,4-dien-1-one (DPNP) has been synthesized using Claisen-Schmidt condensation reaction using the slow evaporation method at ambient temperature. The 3D crystal structure was solved using the single-crystal X-ray diffraction method (XRD). XRD study reveals that the title compound crystallizes in a monoclinic crystal system with centrosymmetric space group P21/c with lattice parameters; a = 17.1467(10), b = 11.0395(7), c = 9.5821(5) Å β= 98.43(2)°. The packing diagram shows that the adjacent molecules are linked through a pair of C-H···O hydrogen bonds forming an inversion dimer. Hirshfeld surface mapped over the properties such as dnorm, Electrostatic potential, shape index, curvedness, and energy framework were also analyzed. The in-silico investigation of the title molecule discloses the efficacious for use as a drug in inhibiting breast Cancer.