Hydrazides are important starting materials for a wide range of derivatives, utilizable as potential pharmaceutical products for human use. Over 70% of recently reported syntheses of hydrazide derivatives were evaluated for antimicrobial and or antifungal activity in preclinical studies. The synthesis, biological activities, and applications of hydrazone and hydrazide derivatives were reported by many research groups. Antibacterial agents have saved many lives and helped the growth of modern medicine over the past half century. The emergence of drug resistance jeopardizes is the effectiveness...

The new compound, thiosemicarbazonse, and its metal complexes were synthesized. The compounds were characterized by analytical methods and various spectroscopic (infrared, magnetic, thermal, 1H, 13C NMR, electronic, and ESR) tools. The applications, moreover, include the computational details of theoretical calculations (DFT) for complexes. The compounds were subjected to antimicrobial, antioxidant, antidiabetic, anticancer, and ROS studies, as well as EGFR-targeting molecular docking analysis. Quantum chemical computations were made using density functional theory (DFT), B3LYP functional,...

The experimental FT-Raman and FT-IR, UV-Visible, and fluorescence spectrum of 5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine (MPODA) has been recorded. Using Density Function Theory (DFT) quantum chemical parameters like most optimized geometrical parameters, vibrational frequencies, HOMO and LUMO orbitals with their energy gap, Ionization potential (I), electron affinity (A), hardness ( ), softness (s), chemical reactivity and NBO analysis has been determined to understand the charge transfer and resonance of electron density within the molecule. The theoretically obtained vibrational...

In the book, a novel series of biologically active metal complexes was successfully synthesized and thoroughly characterized using various spectroscopic techniques. These compounds were designed with the aim of enhancing their potential pharmacological properties. In addition, experimental studies are compared to theoretical studies, such as density functional theory and docking studies. The strategic incorporation of pharmacophores within the hybrid molecules was inspired by the structural features commonly found in existing bioactive molecules, thereby increasing the likelihood of producing...

Das experimentelle FT-Raman- und FT-IR-, UV-Visuelle- und Fluoreszenzspektrum von 5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-amin (MPODA) wurde aufgezeichnet. Mit Hilfe der Dichtefunktionstheorie (DFT) wurden quantenchemische Parameter wie die am meisten optimierten geometrischen Parameter, Schwingungsfrequenzen, HOMO- und LUMO-Orbitale mit ihren Energielücken, das Ionisierungspotenzial (I), die Elektronenaffinität (A), die Härte ( ), die Weichheit (s), die chemische Reaktivität und die NBO-Analyse bestimmt, um den Ladungstransfer und die Resonanz der Elektronendichte im Molekül zu verstehen....

Le spectre expérimental FT-Raman et FT-IR, UV-Visible et de fluorescence de la 5-(4-méthoxyphényl)-1,3,4-oxadiazol-2-amine (MPODA) a été enregistré. En utilisant la théorie de la fonction de densité (DFT), les paramètres chimiques quantiques tels que les paramètres géométriques les plus optimisés, les fréquences vibratoires, les orbitales HOMO et LUMO avec leur écart énergétique, le potentiel d'ionisation (I), l'affinité électronique (A), la dureté ( ), la douceur (s), la réactivité chimique et l'analyse NBO ont été déterminés pour comprendre le transfert de charge...