Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl)phenyl]acetamide and some polar liquids (IEFPCM solvation model) with Fukui function and molecular docking analysis

DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine

“…4-PPy are N-based heterocyclic compounds with a diverse set of properties, several of which have been linked to antiviral activity [71] . A ligand is a molecule that acts as the complementary partner in the docking process [ 68 , 72 ]. Hence, it is crucial to evaluate their effectiveness against SARS-n-CoV-2.…”

DFT, hirshfeld and molecular docking studies of a hybrid compound - 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent

“…Due to their potential use in a number of fields, such as the production of herbicides and the stabilization of polymer photos, 1,3,5-triazines, also known as s-triazines, have long been explored and continue to attract interest. Because of their anticancer effects, several 1,3,5-Triazines are employed in clinical trials to treat lung, breast, and ovarian cancer [ 43 , 44 , 45 , 46 , 47 , 48 , 49 ].…”

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron)

“…In Table 5 , the topology features ρ (e − density) and ∇ 2 ρ (Laplacian e - density) are listed. If ∇ 2 ρ < 0 indicates the high electron concentration and ∇ 2 ρ > 0 denotes electron exhaustion [ 33 ].

Fig.

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