In-Silico Study on Anti-bacteria and Anti-fungal Activities of 3,4-Dihydropyrimidin-2(1H)-One Urea Derivatives

Abstract

The menace caused by fungi amidst human being and in the world at large is colossal. Their increasing rate of causing havoc has drawn the attention of scientist to developing efficient drug-molecules in order to cure these diseases. In this work, sixteen molecular compounds were studied with aim of investigating the non-bonding interaction between the studied compounds and the receptors using the following software Spartan 14 (optimization), Pymol (for treating downloaded protein), Autodock Tool (for locating binding site in the downloaded protein and for converting ligand and receptor to.pdbqt format from.pdb format), Auto dock vina (for docking calculation) and discovery studio (for viewing the non-bonding interaction between the docked complexes) so as to observe anti-e-coli and anti-1,4α-demethylase properties of 3,4-dihydropyrimidin-2(1H)-one urea derivatives. The calculated parameters such as E HOMO energy, E LUMO energy, Dipole moment, log P, HBD and HBA which described anti-e-coli and anti-1,4α-demethylase properties of 3,4-dihydropyrimidin-2(1H)-one Urea Derivatives were observed. This showed that all the studied compounds have potential anti-e-coli and anti-1,4α-demethylase activities. Also, the calculated binding affinity showed that compound 4 and 3 possess better ability to inhibit e-coli and 1,4α-demethylase better than other studied compounds. More so, ADMET properties of five selected compounds were determined and it was observed that the ADMET properties obtained for the selected compounds were similar to the ADMET properties of the standards used in this work.

Cardio-Protective Effect of Hunteria umbellata Seed: Experimental and In-silico Approaches

“…The selected descriptors were molecular weight, Log P, hydrogen bond donor, hydrogen bond acceptor and number of rotatable bonds. 6 that the selected compounds obeyed the Lipinski rule of five 37 and this revealed that the studied compounds have the ability to act as drug which therefore showed the potency of H. umbellata seed as anti-cardiovascular diseases.…”

Comparative investigation of derivatives of (E)-N-((E)-3-phenylallylidene)aniline: Synthesis, structural characterization, biological evaluation, density functional theory analysis, and in silico molecular docking

“…According to a reference study by Semire et al, 2023 [ 59 ], the compound with the lowest binding affinity is considered to possess the best inhibiting capacity. In this case, ciprofloxacin, and nystatin (reference compounds) exhibited greater potency in inhibiting bacterial gyrase (PDB: 3G75 ), Phosphopantetheine Adenylyltransferase (PDB: 6ckw ), and cytochrome P450 14a-sterol demethylase (CYP51) (PDB: 1ea1 ) compared to the selected compounds ( CA3 , CA4 , CA9 , and CA10 ).…”