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

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

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 weak π–π interactions. Density Functional Theory (DFT) calculations reveal a wide HOMO–LUMO energy gap (7.12 eV), indicative of high molecular stability and polar nature. Molecular docking simulations were carried out against Topoisomerase II (PDB ID: 3QX3) to investigate the binding affinity and interaction profile. The compound exhibited a moderate binding energy of –5.23 kcal/mol, dominated by van der Waals, hydrogen bonding, and π–π stacking interactions, suggesting a stable binding orientation within the enzyme’s active site. The combined results highlight the structural stability, electronic properties, and biointeraction potential of the synthesized ligand, supporting its relevance for future structure–activity relationship and anticancer studies.

Synthesis, X-ray crystallography, DFT study of 5-chloro-2-((2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)oxy)aniline, and its antifungal activity

Abstract A novel trifluoromethyl-pyrimidine derivative, 5‑chloro‑2‑((2‑methyl‑6‑(trifluoromethyl) pyrimidin‑4‑yl)oxy)aniline, was synthesized and structurally confirmed through 1H NMR, 13C NMR, FT-IR and high-resolution mass spectrometry (HRMS). The density functional theory (DFT)/B3LYP method with a 6-311 + G (2d,p) basis set was adopted to execute the title compound’s molecular structure conformational analysis. The calculated optimal structure was consistent with the crystal structure obtained from X-ray single-crystal diffraction. Furthermore, calculations of the frontier molecular orbital and molecular electrostatic potential surface maps were carried out to acquire more information. In addition, the title compound exhibited promising antifungal efficacy, highlighting its potential as a new fungicide candidate.

Straightforward Synthesis, Spectroscopic Characterizations, Molecular Docking, Molecular Dynamics Simulations, and Comprehensive DFT Calculations of Novel Tetrazole 1,5 and 2,5‐Disubstituted Tetrazole Scaffolds

New 1,5‐ and 2,5‐disubstituted tetrazole derivatives were successfully synthesized under phase‐transfer catalysis conditions in good to excellent yields (21%–97%). The structures of the obtained compounds were confirmed by 1H and 13C NMR spectroscopy, as well as single‐crystal X‐ray diffraction analysis. Density functional theory calculations performed at the B3LYP/DNP 3.5 level showed that compound F possesses the smallest HOMO–LUMO energy gap (3.390 eV), suggesting enhanced chemical reactivity. Monte Carlo/SAA simulations demonstrated strong adsorption tendencies on metallic surfaces, particularly for compound 1j on the Fe(110) surface, with an adsorption energy of −229.944 kcal mol−1. Molecular docking investigations against Abl kinase targets demonstrated favorable binding affinities, with docking scores reaching −11.7 and −8.3 kcal mol−1 for the most active derivatives. In addition, 100 ns molecular dynamics simulations confirmed the stability of the 2HZI–3d and 4TWP–2j complexes throughout the simulation period. These findings highlight the potential of the synthesized tetrazole derivatives as promising candidates for further biological and corrosion‐related applications.

Synthesis, quantum chemical calculations, molecular docking, dynamic simulations and ADME predictions of cyclopropylmethyl substituted indole-based hydrazones

The cyclopropylmethyl substituted indole hydrazone (CPMIH) derivatives were synthesised and characterised using FT-IR and 1H NMR spectroscopic techniques. Their molecular structures and electronic properties were computed by Density Functional Theory (DFT) at the B3LYP/6-31G+(d,p) level theory via Gaussian 16. The molecular parameters of the synthesised hydrazones suggest conjugation across the molecules with possible receptor interaction at the most negative electrostatic potential. The FMO analysis with global reactivity descriptors shows good kinetic stability. The theoretically predicted vibrational spectrum of CPMIH 1 was validated by comparison with the experimental FT-IR spectrum, revealing a strong correlation between the calculated and observed frequencies. Molecular docking studies revealed good binding affinities and interaction profiles with the active site of the Serotonin subtype 5-hydroxytryptamine receptor 2B (5-HT2B). Furthermore, pharmacokinetic, drug-likeness potential, blood–brain barrier (BBB) permeability and human intestinal absorption (HIA) were predicted and compared with the effect of the addition of cyclopropylemthyl substitution through in silico ADME profiling using the SwissADME web tool and the Boiled-egg model. These results offer a valuable basis for the rational design of new 5-HT2B receptor inhibitors with suitable drug-like properties to become a computationally prioritised candidate for in vitro and in vivo validation.

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