Alzheimer’s disease (AD) is a most common form of dementia and results in memory loss, disorientation, impaired thinking and changes in personality as well as mood. The dementia cases mostly turn into the Alzheimer’s disease (AD). Another disease, the Parkinson’s disease (PD), mainly affects dopaminergic neurons in substantia nigra. A series of previously synthesized quinolone-triazole hybrids were investigated and evaluated for their anti-acetyl cholinesterase and against monoamine oxidase reactive properties through in silico characterization. The ground state electronic properties were determined by electron density of the compounds through DFTs (density functional theory) calculation. The geometries of all compounds were optimized using Becke-3-parameter-Lee-Yang-Parr (B3LYP) method and 6-311g basis set. Docking studies were conducted using the AutoDock and Molecular Operating Environment (MOE) software and the results of the potent derivatives found to be encouraging. The data confirmed that all the compounds have drug-like properties and was further confirmed by ADMET (absorption, distribution, metabolism, excretion and toxicity) properties. Alzheimers Alzheimer s AD (AD loss disorientation mood AD. . Parkinsons Parkinson PD, PD , (PD) nigra quinolonetriazole quinolone triazole antiacetyl anti acetyl characterization theory calculation Becke3parameterLeeYangParr BeckeparameterLeeYangParr Becke 3 parameter Lee Yang Parr B3LYP BLYP B LYP (B3LYP 6311g g 6 311g set MOE (MOE encouraging druglike drug like absorption, absorption (absorption distribution metabolism toxicity (PD parameterLeeYangParr

This study aimed to synthesize novel compounds as more effective carbonic anhydrase II inhibitors. For this purpose, 2-(3-methoxy-4-(prop-2-yn-1-yloxy)phenyl)-4,5-diphenyl-1H-imidazole (3) was reacted with 3-methoxy-4-(prop-2-yn-1-yloxy)benzaldehyde through the glyoxal reaction to produce a series of imidazole-based 1,2,3-triazoles 5a-f. The synthesized compounds were structurally confirmed using IR, 1H, and 13C NMR techniques. To evaluate their potential as inhibitors of carbonic anhydrase II enzyme, the synthesized compounds were tested via in vitro enzyme inhibition assay. Among the derivatives, compounds 5f and 5a exhibited the most promising inhibitory potential, with IC50 values of 0.025 ± 0.001 and 0.032 ± 0.003 µM, respectively. Both 5a and 5f derivatives have comparable inhibitory potential but 5f was found to be more potent than 5a: Molecular docking analysis revealed that compounds 5a and 5f displayed excellent binding scores of -8.0 and -8.4 kcal mol-1, respectively. The results were further validated by MD simulations. The RMSD analysis revealed the average values of 3.20 Å for the ligand-protein complex, 1.38 Å for the apoprotein, and 7.15 Å for the ligand molecule. Based on the chemical stability and biological importance, the compound 5f was identified as potential lead candidates for the development of more effective carbonic anhydrase II inhibitors. purpose 23methoxy4prop2yn1yloxyphenyl4,5diphenyl1Himidazole 23methoxy4prop2yn1yloxyphenyl45diphenyl1Himidazole methoxypropynyloxyphenyldiphenylHimidazole 2 3 methoxy 4 prop yn 1 yloxy phenyl 4,5 diphenyl 1H imidazole 5 H (3 3methoxy4prop2yn1yloxybenzaldehyde methoxypropynyloxybenzaldehyde benzaldehyde imidazolebased based 1,2,3triazoles 123triazoles triazoles 1,2,3 5af. 5af af f. f 5a-f IR C techniques assay IC IC5 0025 0 025 0.02 0001 001 0.00 0032 032 0.03 0003 003 µM respectively 8.0 80 8 -8. 8.4 84 mol1, mol1 mol 1, mol-1 simulations 320 20 3.2 ligandprotein protein complex 138 38 1.3 apoprotein 715 7 15 7.1 molecule importance 23methoxy4prop2yn1yloxyphenyl4 5diphenyl1Himidazole yloxyphenyl Himidazole 45 4, ( yloxybenzaldehyde 3triazoles 123 1,2, 002 02 0.0 000 00 03 8. -8 mol- 32 3. 13 1. 71 7. methoxypropynyloxyphenyl 23methoxy4prop2yn1yloxyphenyl diphenylHimidazole 12 1,2 0. -

The synthesis of 1-(bromomethyl)-3,5-dimethoxybenzene, a crucial intermediate in the formation of various natural products, was carried out through a straightforward three-step procedure starting from 3,5-dihydroxybenzoic acid. The structure of the synthesized derivative was fully characterized using a combination of spectroscopic techniques and single crystal X-ray diffraction. The crystalline sample was found to possess monoclinic symmetry with dimensions a = 8.4054(10) Å, b = 4.4245(6) Å, c = 25.016(3) Å, volume V = 928.9(2) Å3 and Z = 4.0. In order to assess the inhibitory potential of the synthesized crystal, a comprehensive in-silico investigation was conducted which involved molecular docking, density function theory (DFT) analysis, and molecular dynamics (MD) simulation studies. The docking analysis was utilized to determine the binding orientation of the compound with respect to the target proteins, while DFT analysis was utilized to evaluate the molecule’s reactivity profile. The MD simulation approach was used to evaluate the structural rearrangements and chemical interactions that occurred during the simulation period. The results of these studies suggest that the synthesized crystal could potentially serve as a dual inhibitor of RNR and tyrosinase and could be a suitable candidate for the synthesis of noval anti-cancer agent for the treatment of associated malignancies. 1bromomethyl3,5dimethoxybenzene, 1bromomethyl35dimethoxybenzene bromomethyldimethoxybenzene 1 bromomethyl 3,5 dimethoxybenzene, 3 5 dimethoxybenzene 1-(bromomethyl)-3,5-dimethoxybenzene products threestep three step 3,5dihydroxybenzoic 35dihydroxybenzoic dihydroxybenzoic acid Xray X ray diffraction 8.405410 8405410 8.4054 10 8 4054 8.4054(10 Å 4.42456 442456 4.4245 6 4 4245 4.4245(6 25.0163 250163 25.016 25 016 25.016(3 928.92 92892 928.9 2 928 9 928.9(2 40 0 4.0 insilico silico (DFT (MD proteins molecules molecule s profile period anticancer anti cancer malignancies 1bromomethyl3 5dimethoxybenzene 1bromomethyl3,5dimethoxybenzene 35 3, 5dihydroxybenzoic 405410 8.40541 840541 84054 8.405 405 8.4054(1 42456 44245 4.424 424 4.4245( 0163 25016 25.01 01 25.016( 92 9289 928. 928.9( 4. 1bromomethyl 40541 8405 8.40 8.4054( 4424 4.42 42 2501 25.0 840 8.4 442 4.4 250 25. 84 8. 44

In the present work, S-substituted derivatives of 5-(2-nitrostyryl)-1,3,4-oxadiazole-2-thiol (4) were synthesized by successive conversions of 3-(2-nitrophenyl) acrylic acid (1) into its respective ester, hydrazide and 1,3,4-oxadiazole. Finally the target compounds were obtained by reaction of 5-(2-nitrostyryl)-1,3,4-oxadiazole-2-thiol (4) with a series of various electrophiles, (5a-I), in NN-dimethyl formamide (DMF) in the presence of sodium hydride (NaH). The structural characterization of these newly synthesized compounds was done by IR, ¹H-NMR, HR-MS and EI-MS spectral data. All these compounds were evaluated for their enzyme inhibitory potentials and found to exhibit broad range spectrum against acetylcholinesterase, butyrylcholinestrase and lipoxygenase enzymes.