Abstract Using the Density Functional Theory approach and in silico docking, the current
study analyzes the inhibitory role of a novel α-aminophosphonate derivative against SARS …

A specific α-aminophosphonate molecule, namely diethyl (phenyl (4-pyridinylamino) methyl)
phosphonate (α-DAP), as a potential SARS-CoV-2 inhibitor, has been synthesized via a …

Rutin is a natural flavonoid compound with various biological activities, but its low water
solubility limits its applications in the food and pharmaceutical fields. Complexation with …

Formations of thio-thiol and keto-enol tautomers of 2-thiouracil (2TU) were investigated in
this work for performing structural analysis by means of density functional theory (DFT) …

Molecular interactions of indomethacin (IND) and amino acids (AA) were investigated in this
work by employing the computational approaches. To this aim, the models of IND-AA were …

This work was performed by the importance of exploring possible medications for COVID-19
pandemic. In this regard, cytidine (Cyd) derivatives were investigated to reach a point to see …

ABSTRACT Fluorouracil or 5-fluoururacil (FU) has been used an important anti-cancer drug
for for several types of cancers. Within this work, a model of C8B6N6 fullerene-like …

Steviol (ST1), a known natural product, and methylated models (ST2-ST4) were investigated
in this in silico work to see their effects were examined on each of depression, inflammation …

A representative FeN4-doped conical carbon (C) scaffold was investigated for participating
in interactions with the thio-substituted fluorouracil (SFU) anticancer drug by performing …

A list of coumarin derivatives (AP) were investigated in this work for recognizing their
reactivity features and their functions towards the monoamine oxidase (MAO) enzyme …