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

Synthesis, characterization, crystallography insights, and larvicidal activity of 4-substituted-8-(trifluoromethyl)quinoline derivatives against Anopheles arabiensis

A new series of 8-trifluoromethyl quinoline derivatives bearing substituted saturated amines bearing substituted saturated amines has been synthesized by standard conventional reflux methods and evaluated the title compounds for larvicidal activity using Temephos as the standard reference against Anopheles arabiensis.

Synthesis of New Coumarin-3-carboxamides and Theoretical Study of the Synthesized Compounds

Coumarin derivatives exhibit significant biological and pharmacological activities, motivating the design of new coumarin-based compounds. This study aimed to synthesize novel coumarin-3-carboxamides using a simple and efficient multicomponent reaction, and to investigate their structural and electronic properties...

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

Spectroscopic characterization and DFT-based structural analysis of a novel sulfonyl-acetamide imidazole derivative with multi-target protein docking studies

This study describes the synthesis and thorough identification of N-[4-[4-[2-(2-hydroxyphenyl)-4,5-diphenyl-1H-imidazole-1-yl]phenyl]sulfonylphenyl]acetamide (NHDIPSA) using DFT-based computerized methods and experimental spectroscopy (liquid chromatography mass spectrometry, FT-Raman/IR, 13C NMR, and 1H NMR analysis)....

Integrated Experimental and Computational Investigation of a Pyridine Derivative Compound: X-ray, DFT, and Docking Studies

In this study, a pyridinone-based compound was structurally characterized and computationally analyzed using integrated experimental and theoretical methods. The single-crystal X-ray diffraction (SC-XRD) results confirmed that the molecule adopts a non-planar conformation stabilized by strong N–H···O hydrogen bonds and...

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

Results indicate this acetamide behaves as a competitive inverse agonist of 5-HT1B subtype receptor and the pharmacophore model of PFPA for interaction with 5-HT1BR was proposed.