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Computational assessment on wave function (ELF, LOL) analysis, molecular confirmation and molecular docking explores on 2-(5-Amino-2- Methylanilino)-4-(3-pyridyl) pyrimidine

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Spectroscopic and computational study to the interaction mechanism of L-Tryptophan in acetone-DMSO liquid mixture, implication for browning reaction
inferred← citeshttps://doi.org/10.1080/10406638.2022.2052116openalex-snapshot
Crystal Growth, Structural, Vibrational, Effects of Hydrogen Bonding(C-H…O and C-H…N), Chemical Reactivity, Antimicrobial Activity, Inhibitory Effects and Molecular Dynamic Simulation of 4-Methoxy-N-(Nitrobenzylidene)-Aniline
inferred← citeshttps://doi.org/10.1080/10406638.2022.2110904openalex-snapshot
Impact of Protonation and Hydrogen Bonding Interactions on the Biological Properties of Antibacterial Compound 4-Dimethylaminopyridinium Salicylate Monohydrate: Correlation with Its Precursor Molecules
inferred← citeshttps://doi.org/10.1080/10406638.2023.2165513openalex-snapshot
Synthesis, Spectroscopic (FTIR, FT-Raman and UV-Vis), Structural Investigation, Chemical Reactivity, AIM, NBO, NLO, Hirshfeld Analysis of 4-Aminobenzoic Acid Pyrazinoic Acid
inferred← citeshttps://doi.org/10.1134/s0012501625600640openalex-snapshot
Impact of S–N Bond Length, N→π* Interactions on the Stability, Reactivity, and Antibacterial Activity of 4-Amino-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide: a Combined DFT, NBO, ELF, Vibrational, and Docking Analysis
inferred← citeshttps://doi.org/10.1134/s0036023624601235openalex-snapshot
Effectiveness of B12N12 Nanocage as a Stabilizer and Delivery Carrier for Thymol and Carvacrol Essential Oils and their Influence on Escherichia coli and Staphylococcus aureus Bacteria: A Comprehensive Analysis using DFT, QTAIM, Multiwfn, and Molecular Docking
inferred← citeshttps://doi.org/10.1155/joch/8892669openalex-snapshot
Theoretical Study of Chalcogen‐Substituted π‐Conjugated Benzodifurandione Derivatives for Organic Photovoltaics Using a Synergistic Approach With Conceptual DFT and QTAIM
inferred← citeshttps://doi.org/10.1177/17475198261491562openalex-snapshot
Solvent effects on the properties of allyl ether sucrose monomers in a theoretical study
inferred← citeshttps://doi.org/10.1186/s13065-023-01027-9openalex-snapshot
DFT studies of solvent effect in hydrogen abstraction reactions from different allyl-type monomers with benzoyl radical
inferred← citeshttps://doi.org/10.14233/ajchem.2026.36019openalex-snapshot
Structural, Spectroscopic, Thermal, Wavefunction, DFT, Antibacterial and Molecular Docking Investigations on Ethyl 3,4-dihydroxy Benzoate: A Promising Anticancer Agent
inferred← citeshttps://doi.org/10.15407/ujpe70.6.391openalex-snapshot
Exploring Noncovalent Interactions of Thiophene-2-Car¬boxylic Acid in Ethanol Via Vibrational Spectroscopy and DFT Calculations
inferred← citeshttps://doi.org/10.33483/jfpau.903040openalex-snapshot
STRUCTURAL AND PHARMACEUTICAL EVALUATION OF 4-HYDROXY-BENZAMIDE DERIVATIVE: ANTI-BACTERIAL AND ANTI-VIRAL POTENT
inferred← citeshttps://doi.org/10.3390/ijms242015113openalex-snapshot
Docking and Electronic Structure of Rutin, Myricetin, and Baicalein Targeting 3CLpro
inferred← citeshttps://doi.org/10.3390/molecules28062684openalex-snapshot
Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri
inferred← citeshttps://doi.org/10.3390/molecules29174254openalex-snapshot
In Silico Molecular Modeling of Four New Afatinib Derived Molecules Targeting the Inhibition of the Mutated Form of BCR-ABL T315I
inferred← citeshttps://doi.org/10.6084/m9.figshare.24130269openalex-snapshot
Additional file 1 of DFT studies of solvent effect in hydrogen abstraction reactions from different allyl-type monomers with benzoyl radical
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