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In this manuscript we have designed and synthesized 1,4-Naphthoquinone analogs substituted with 1,3,4 Oxadiazolenucleus. The synthesized compound (M1-M14) were characterized using the different analytical technique¹H NMR, 13C NMR, FTIR, Mass spectroscopy, melting point, elemental analysis and further subjected for the evaluation of their anticancer activity using MCF-7, Hela and HepG2 cancer cell lines. The compound M-5 was found to exhibit most potent cytotoxicity against cancer cell lines i.e. HeLa (IC50 =10.76 ± 0.11 µM), MCF-7 (IC50 = 9.30 ± 0.14 µM) and HepG2 (IC50 = 11.93 ± 0.38µM). Compound M-5 has also shown potent tyrosine kinase inhibitory activity with IC50 = 1.53 ± 0.05 µM. Moreover, molecular docking has exposed that compound M-5 has strong binding affinity to the active site of tyrosine kinase. These results give promising beginning stages to assist in the improvement of novel and powerful anticancer agents. [ABSTRACT FROM AUTHOR]

In this manuscript, we have designed, synthesized and characterized 1, 4-naphthoquinone derivatives. The synthesized compounds (MB1-MB19) were further subjected for evaluation of their anticancer activity using MCF-7, HeLa and HepG2 cancer cell lines. The compound MB-9 was observed to be most active against these three cancer cell lines i.e. MCF-7 (IC50 = 15.63 ± 0.47 µM), HeLa (IC50 =13.45 ± 0.48 µM), and HepG2 (IC50 = 23.87 ± 0.59µM). Compound MB-9 has also shown potent tyrosine kinase inhibitory activity with IC50 = 1.80 ± 0.06 µM. Moreover, molecular docking investigations revealed that compound MB-9 has strong binding affinity to the active site residues of tyrosine kinase. These outcomes give a promising beginning to assist in the improvement of novel and powerful anticancer agents. [ABSTRACT FROM AUTHOR]

Some promising acetylcholinesterase (AChE) inhibitors with an antioxidant potential were designed, synthesised, and evaluated for their role in treating cognitive dysfunctions. The in silico Gaussian-based quantitative structureactivity relationship (QSAR), virtual screening (VS), QikProp drug-likeliness prediction and docking pose filtration protocols were adapted to design and screen the novel series of diaryl ether derivatives. Further, the selected compounds were investigated for their molecular binding stability using molecular dynamics (MD) simulation analysis and molecular mechanics generalised born surface area (MM-GBSA). The identified hits were synthesised and evaluated for their in vitro AChE inhibition and antioxidant potential. Among all the synthesized compounds, the compound 39 was observed as potent AChE inhibitor (AChE IC50 = 1.30 ± 0.09 μm; Ki = 0.054 ± 0.009 μM), and also the antioxidant potential of compound 39 (52.9%) was observed significantly better than standard donepezil (<10%) and parallel to ascorbic acid (56.6%). Further, compound 39 ameliorated the scopolamine-induced cognitive impairment in the Y-maze and passive avoidance testsin mice models. Ex vivo and biochemical analysis established the brain AChE inhibitory potential and antioxidant properties of compound 39. The results signified compound 39 to be a promising lead for the treatment of cognitive dysfunctions. [ABSTRACT FROM AUTHOR]