Synthesis, Computational Chemical Study, Molecular Docking, Dynamics Simulations, and Anti-Diabetic Potential of the Perfluorophenyl Acetamide Derivative

Synthesis, Structural Elucidation and DFT Studies of Novel Coumarin Derivative with Docking, ADMET Analysis and Antibacterial Activities

Computational Exploration of the Structural, Electronic and Nonlinear Optical Properties of Substituted Piperidine Scaffold: A DFT and Molecular Docking Approach

An investigation into the structural, electronic and reactive properties of a substituted piperidine scaffold were conducted using density functional theory (DFT) at the B3LYP/6-31 G(d) level of theory. Molecular geometry optimization established a stable equilibrium structure. Frontier molecular orbital (FMO) analysis...

Structural, Spectroscopic, Quantum Chemical and Molecular Docking Studies on 2-Aminopyridinium Dihydrogen Phosphate: A Potential Multi-Target Bioactive Molecule

This work describes the growth of a proton-transfer single crystal, 2-aminopyridinium dihydrogen phosphate (2APDHP), using the slow solvent evaporation technique and confirmed that the crystal belongs to the monoclinic system.

INTEGRATED EXPERIMENTAL AND COMPUTATIONAL INVESTIGATION OF A QUINOLINE-2-CARBOXYLIC ACID–3 AMINOACETOPHENONE COMPLEX: SYNTHESIS, CHARACTERIZATION, AND BIOLOGICAL EVALUATION

It is suggested that QCAP possesses favorable structural and electronic characteristics for potential biological applications and the carboxylic acid and carboxylate functional groups appear to play a significant role in mediating molecular interactions with biological targets, thereby contributing to the observed bioa...

Novel 1,2,4-triazole–benzimidazole Hybrids as Potential Bioactive Scaffolds: Synthesis, Mechanistic and Molecular Docking Studies

A Comparative Computational Study of the Structural and Electronic Properties of Paracetamol and its Alkyl and Sulfate Derivatives

In this paper , there is a comparative analysis of the computations in chemistry about the structures and properties of paracetamol (S1) and its two series of derivatives: alkyl derivatives such as phenacetin (S2), N-(4-propoxyphenyl)acetamide (S3), and N-(4-butoxyphenyl)acetamide (S4), along with the sulfate derivativ...