Sri Manakula Vinayagar Engineering College (SMVEC) Puducherry, union territory, India. SMVEC was established in the year 1999..
The tremendous potential of organic–inorganic hybrid crystals in the next generation of optoelectronic and photonic technologies has led to a steady increase in their investigation recently. The semi-organic nonlinear optical single crystals of L-argininium perrhenate (LAPR) were grown with bulk size by employing the slow evaporation solution growth technique (SEST), and the crystal’s structural and physical properties were analyzed. The orthorhombic crystal structure of LAPR was revealed by the single-crystal XRD (SCXRD) method. The NMR spectral analysis was carried out for the title sample. The grown specimen of LAPR has been subjected to FTIR analysis to confirm the existing functional groups. The outcome of UV–Vis–NIR analysis reveals that the crystal has 80
Over 85 % of FDA-approved drugs are either heterocyclic compounds or contain at least one heterocyclic ring, with nitrogen-containing heterocycles such as the derivatives of Imidazole, pyridine, pyrimidine, thiazole, benzimidazole, purine, and Indole being the most prevalent. 4-((2,4,5-triphenyl-1H-imidazol-1-yl)methyl)pyridine (4TIMP) is a newly synthesized imidazole derivative having a triphenyl imidazole core linked to a pyridine moiety. The promising biological potential of this compound is linked to the presence of both an imidazole and a pyridine moiety. This study showcases a comprehensive investigation of the structural, electronic, and therapeutic potential of 4TIMP through an integrative approach of experimental and DFT approaches. The singlecrystal X-ray diffraction (XRD) validates that 4TIMP is crystallized in the triclinic system with space group p1, providing information about its molecular conformation and packing interaction. Upon analyzing the Hirshfeld surface of 4TIMP, it was observed that H & sdot;& sdot;& sdot;H interactions are the major interactions accounting for 54.6 % of all the interactions, therefore suggesting a tight intermolecular packing which increases crystal stability. The HOMO-LUMO gap of 8.109 eV reveals that 4TIMP is highly stable, with significant charge transfer, which enhances 4TIMP's potential reactivity in biological systems, as shown through NBO analysis. 4TIMP showed a binding affinity of -6.6 Kcal/mol upon interaction with a validated SARS-CoV-2 protein, which indicates its therapeutic potential in combating COVID-19, a global health challenge. The pharmacokinetics and pharmacodynamics analysis (ADMET) shows that 4TIMP has good oral bioavailability, metabolic stability, low toxicity, and low aqueous solubility due to the presence of phenyl and hydrophobic substituents. These findings establish that 4TIMP is a promising scaffold for further drug development.
A new symmetrical azine, 1,2-bis(1-(5-bromothiophen-2-yl)ethylidene)hydrazine (5BEH), was synthesized via a simple ionic-liquid-assisted protocol and fully characterized using FT-IR, NMR, and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic P21/c space group, and Hirshfeld surface analysis revealed that the Br & ctdot;H/H & ctdot;Br and S & ctdot;H/H & ctdot;S interactions dominated the supramolecular packing, supported by additional dispersion-driven H & ctdot;H contacts. Density functional theory (DFT) calculations at the B3LYP/6311++G(d,p) level reproduced the experimental geometry and vibrational features with high accuracy. Frontier molecular orbital and NBO analyses showed a moderately narrow HOMO-LUMO gap (3.58 eV), strong pi ->pi* and LP ->pi* charge-transfer pathways, and a bipolar electrostatic profile with electrophilic N-N/C=N regions and nucleophilic Br/S sites. Docking studies against meningitis-associated targets (4CVD and 4UMB) indicated that 5BEH binds more favourably than ceftriaxone, although with a weak absolute inhibitory affinity. ADME predictions further demonstrated good intestinal absorption, BBB penetration, low toxicity, and no hERG or carcinogenic risk, with CYP2D6 inhibition being a noted metabolic consideration. Overall, the structural, electronic, and in silico findings identify 5BEH as a stable, electronically versatile azine scaffold with in silico indicative potential for medicinal and materials-oriented applications.
A comprehensive theoretical investigation was carried out on two antihypertensive drugs, Hydrochlorothiazide (HCTZ) and Hydroflumethiazide (HFTZ), using Density Functional Theory (DFT) with the B3LYP-D3(BJ)/6-311++ G(d,p) hybrid functional including dispersion corrections.Hirshfeld surface analysis and fingerprint plots quantified intra- and intermolecular interactions, while the electron localization function (ELF) revealed atomic shell structures and localized lone pairs, especially around electronegative centers. Molecular docking studies highlighted significant binding interactions of both drugs with the OSR1 kinase protein, with HFTZ exhibiting superior inhibitory potential. Molecular dynamics simulations further confirmed the structural stability and interaction profiles of both drugs within the active site. HCTZ demonstrated a consistent interaction with GLY520, while HFTZ exhibited adaptive binding to the flexible loop regions, especially interacting with LEU473 through its sulfonamide group. These findings provide deep insights into the structural, electronic, and binding characteristics of these antihypertensive agents, supporting their pharmacological relevance and guiding future drug design strategies. This comparative framework highlights how subtle structural variations, such as fluorine substitution in HFTZ, influence electronic delocalization and binding behaviour.
The advancement of sophisticated electrode materials exhibiting exceptional charge storage capacities is essential for the evolution of next-generation energy storage systems. This study presents the synthesis of a ZnCo2O4@rGO nanocomposite achieved through a hydrothermal method, subsequently enhanced by ultrasonication-assisted integration. The incorporation of reduced graphene oxide (rGO) markedly elevates the electrochemical performance of ZnCo2O4 through the concurrent enhancement of electronic conductivity, the facilitation of ion diffusion, and the stabilization of the electrode structure. Thorough structural and spectroscopic investigations including XRD, FTIR, Raman, UV-Vis, HR-TEM, and XPS, demonstrate the development of nanoscale ZnCo2O4 particles consistently affixed to rGO sheets, alongside interfacial defects and electronic interactions that adjust the band structure and enhance redox-active sites. Electrochemical measurements reveal an exceptional specific capacitance of 870 +/- 10 F g-1 at 1 A g-1, significantly exceeding that of pristine ZnCo2O4 and rGO. The ZnCo2O4@rGO composite demonstrates remarkable charge-discharge reversibility and diminished charge transfer resistance, as validated by cyclic voltammetry and electrochemical impedance spectroscopy. The results underscore the collaborative effects of interface engineering, defect modulation, and nanoscale morphology in improving capacitive behaviour, positioning ZnCo2O4@rGO as a noteworthy contender for advanced supercapacitor applications.
