In this study, the structural, electronic, pharmacokinetic, and biological properties of molecule 2-(6-kloro-2-(4-klorofenil)imidazo[1,2-a]piridin-3-il)-N, N-dipropilasetamid (Alpidem), an imidazopyridine derivative anxiolytic known for its high BZ₁ (benzodiazepine-1) receptor affinity and low adverse effect profile, were comprehensively investigated by density functional theory (DFT) and in-silico methods. The alpidem molecule was optimized using the 6-311G(d, p) basis set with the B3LYP and B3PW91 methods; information on the stability and chemical reactivity of the structure was obtained via the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), molecular electrostatic potential (MEP) maps, natural bonding orbital (NBO) analysis, non-linear optical (NLO) properties, and Mulliken charge distributions. Comparative analysis of two different methods has shown that the results are consistent with each other and provide reliable data. In addition, the drug similarity, bioavailability score, bioactivity values, absorption, distribution, metabolism, and excretion (ADME) profiles of the Alpidem molecule were calculated, and it was determined that the Alpidem molecule has pharmacologically favorable properties. Within the scope of molecular docking analyses, its interactions with two different enzymes (PDB ID: 2Z5X and 4BDT) associated with Alzheimer’s disease were evaluated. The binding energy values obtained were − 8.00 kcal/mol (2Z5X) and − 9.60 kcal/mol (4BDT), respectively, and the strong binding affinity, especially with the 4BDT protein, suggests that Alpidem may be a potential inhibitor candidate in Alzheimer’s disease. This multi-level theoretical study demonstrates that Alpidem is a drug repurposing molecule not only as an anxiolytic but also in neurodegenerative diseases and provides important data that will shed light on experimental studies. The results of this multi-level theoretical study show that Alpidem is a drug repurposing molecule not only as an anxiolytic but also in neurodegenerative diseases and provides important data that will shed light on experimental studies.

In this study, seven new Mannich bases 4a-g, containing 1,2,4-triazole and 2,6-dimethylmorpholine were synthesized and characterized by 13C-NMR, 1H-NMR and IR spectroscopy. Newly synthesized compounds’ antioxidant characteristics were assessed with three different techniques (Reducing Power, Metal Chelation Activity, and Free Radical Scavenging). These compounds were also evaluated for their antimicrobial activity against 6 different bacteria. In vitro studies revealed that the synthesized compounds exhibited high metal chelating activity due to the presence of -OH, C = O, -NR₂, and -O- groups, despite their low free radical scavenging and reducing activity. Furthermore, antibacterial tests revealed that compound 4e, in particular, exhibited potent activity against six different bacterial species, demonstrating its potential as an antimicrobial agent. These results suggest that these compounds possess significant biological activities that may influence both metal ion chelating and microbial growth. These new Mannich bases were evaluated for their drug availability and absorption, distribution, metabolism, and excretion (ADME) properties using the SwissADME tool. ADME analysis results showed that the newly synthesized compounds could find application in the field focused on the production of effective and harmless pharmacological drugs. Molecular docking analysis was performed to investigate the potential Alzheimer’s disease activities of the newly synthesized compounds with BChE (PDB: 6SAM) and GST (PDB: 5J41) enzymes. In molecular docking analysis, compound 4d with enzyme 6SAM (docking score − 9.91) and compound 4e with enzyme 5J41 (docking score − 8.37) among the synthesized compounds showed good results on potential Alzheimer’s disease. In addition, SAR analysis was performed by calculating the HOMO-LUMO, ΔE values of the new compounds with DFT. SAR analysis results were compared with ADME, molecular docking analysis, and antimicrobial activity results. The high metal chelation and antimicrobial activities obtained in this study were consistent with the DFT-based HOMO-LUMO energy differences (ΔE) calculated from the electronic structures of the compounds. In particular, compounds with low energy differences exhibited both high binding affinity to target enzymes in molecular docking studies and effective results in biological assays, demonstrating a strong correlation between experimental findings and theoretical calculations. This consistency demonstrates that the biological activities of compounds are directly related to their molecular electronic properties and that computational approaches can guide the design of effective compounds.

The genera Allium (Liliaceae) and Anchusa (Boraginaceae) are flowering plant genera with a rich diversity, also including the Allium kharputense Freyn & Sint. and Anchusa azurea Mill. var. azurea species. The antioxidant, anti-Alzheimer’s disease (AD), antidiabetic, and antiglaucoma effects of the Allium kharputense Freyn & Sint. and Anchusa azurea Mill. var. azurea species, which are commonly eaten foods in the Southeast of Türkiye in the treatment of several diseases, were studied. To interpret the antioxidant capacities of ethanol extract of two plant species, aerial parts were analyzed by ABTS and DPPH assays. The IC50 values of A. kharputense and A. azurea ethanol and water extracts for ABTS•+ activities were recorded in the range of 30.93 to 33.94 µg/mL and 33.45 to 33.78 µg/mL, respectively. Also, DPPH• activities were measured at 30.78 to 36.87 µg/mL and 31.67 to 32.45 µg/mL, respectively. The best of the IC50 values was measured in the ethanol extract of A. kharputense as 30.78 µg/mL for DPPH scavenging activity. The total phenolic and flavonoid quantities in A. kharputense and A. azurea plants were measured. The highest phenolic and flavonoid contents of A. kharputense and A. azurea species were recorded in amounts of 445.52 and 327.35 mg GAE/g in ethanol extracts, respectively, and 332.88 and 234.03 mg QE/g in ethanol extracts, respectively. The effects of A. kharputense and A. azurea on diabetes, AD, and glaucoma were studied on the target enzymes of diseases. The most efficient IC50 values were recorded at 10.72 μg/mL against α-glycosidase, 35.01 μg/mL against AChE, 38.05 μg/mL against BChE, 9.21 μg/mL towards hCA I, and 81.02 μg/mL towards hCA II isoenzymes. The kinds and amounts of phenolic compounds in A. kharputense and A. azurea were determined using LC-MS/MS against 53 standards. A. kharputense and A. azurea plants have prospective use in enhancing glaucoma, diabetes, AD, Parkinson’s disease, epilepsy, and cancerous disorders.

This reearch focused on the structural characterization of (2Z,5E)-2-(((E)-benziliden) hidraziniliden)-5-(nitro(fenil)metilen)-3-feniltiazolidin-4-on molecule (Thiazolidinone-Bis Schiff Base). Depending on the molecule's stability phase geometry, all analyses have been carried out utilizing the B3PW91 technique with 6-311++G(d,p) and SDD basis sets, for structural characterisation. Many computations were performed in our work, including inter-orbital and inter-orbital bond interactions, HOMO-LUMO energy deficiencies, and electrostatic surface mapping processes of the Thiazolidinone-Bis Schiff Base. In a subsequent investigation, we have used molecular docking to analyze the particular binding place and method of the ligand onto the protein. Schiff Thiazolidinone Molecular docking results against cancer and urease enzymes were obtained.

Theoretically ideal molecular structure of (E)-5-((Z)-4-methylbenzylidene)-2-(((E)-4-methylbenzylidene)hydrazineylidene)-3-phenylthiazolidin-4-one (1) Gaussian 09 software program was researched using. The theoretically ideal chemical structure of molecule (1) has been examined. The 6-311G basis of DFT(B3LYP) approaches and the 6-311G basis of DFT(B3PW91) approaches were used to perform quantum chemical calculations. To find out how the molecule transfers charge, LUMO and HOMO analyses were done. The stability of the molecule was investigated as a function of charge dispersion and hyperconjugative interaction using NBO analysis. MEP was reported to be performed using a DFT technique. Molecular docking studies were performed using enzyme codes PDB: 5FGK and PDB: 5HBE to determine the binding affinity and possible fundamental interaction betwith the inhibitors and the target enzyme. Finally, in our study, ADME analysis of Molecule (1) was performed and many parameters were examined using virtual screening methods on small molecules, Molecular characteristics, cell permeability, HIA drug solubility S, medicament paralely point and polar surface area PSA are among them.

We describe the Theoretical Chemical Calculations of the amoxicillin-based Schiff base generated by the interaction of the antibiotic amoxicillin with 2,6-diaminopyridine in this work. The Gaussian09 software program was used for this. Quantum chemical calculations of the compound (molecular geometry, geometric structure, optimized geometric parameters, bond angle and bond length) have been carried out using SDD and 6-311G basis sets and density functional theory (DFT/ B3LYP) and (DFT/B3PW91) tehniques. The HOMO-LUMO energies of our compound were determined utilizing the DFT method with two methods and basis sets. The compound's molecular electrostatic potential (MEP) surface, NBO analysis, Nonlinear Optical Properties (NLO), Mulliken atomic charges have been calculated using two methods and sets. In the last phase of this study, the compound was subjected to molecular docking studies for enzyme inhibition. Furthermore, homology modeling and molecular docking analysis have been done to assess the biological and medical aspects of this ligand by measuring the attraction intensity and attraction energies of molecular ligand-biological contact complexes.