In Silico Prediction, Characterization and Molecular Docking Studies on New Benzamide Derivatives

Abstract

Recent research papers have confirmed the prevalence of microorganisms resistant to numerous antimicrobial agents, leading to spreading infections, extended hospitalizations, and increased mortality rates. The amplifying factors stimulate the need to discover new molecules able to cut off the developing resistance of pathogens against medicines. The current study presents a molecular docking procedure applied on 15 new pyridine–thiourea derivatives in order to test their activities against S. aureus and E. coli. The protein crystal structures were obtained from the Protein Data Bank (PDB). Processes such as geometry optimization, molecular properties (log P, polarizability, E HOMO, E LUMO, area and volume of the molecules, and ovality), drug-likeness, pharmacokinetic and pharmacogenomic profiles, and molecular docking studies are discussed in the present research. The approach involved the determination of the molecular properties for each chemical structure by using the Spartan 14 software, followed by the evaluation of their binding affinity through a specific docking score with the aid of the CLC Drug Discovery Workbench. Each studied compound established hydrogen bonds with the selected receptors, leading to suitable docking scores and increasing the chances of the compound being considered for further investigation.

Contribution to the Synthesis, Characterization, Separation and Quantification of New N-Acyl Thiourea Derivatives with Antimicrobial and Antioxidant Potential

“…The current research paper is a continuation of our previous efforts in this area [24], synchronizing with the current needs of novel antimicrobials to overcome the increasing resistance to accessible antibiotics. In this context, the study aimed to synthesize new N-acyl thiourea derivatives (referred to in the current paper as 1a-1o), that incorporate both thiazole or pyridine nucleus in the same molecule.…”

“…Inspired by the data collected from the scientific literature and based on the molecular descriptors and molecular docking studies carried out in our previous work [24], the present study aimed to synthesize new N-acyl thiourea derivatives (referred to in the current paper as 1a-1o), that incorporate both thiazole or pyridine nuclei in the same molecule. The presence of electron-withdrawing, electron-donating atoms, and specific functional groups on the acyl thiourea moiety's heterocyclic core has been investigated to elucidate their influence on antimicrobial, antibiofilm, and antioxidant activities.…”

On the Solvatochromism of Fluorescein Sodium

“…The local ionization potential map shows the energy of electron removal (ionization) overlayed on the electron density map. This map is considered another index of electrophilic addition [81]. Both Figures 5 and 6 The electrostatic potential map and local ionization potential map for the two isomers of fluorescein sodium are shown in Figures 5 and 6, respectively.…”

“…The local ionization potential map shows the energy of electron removal (ionization) overlayed on the electron density map. This map is considered another index of electrophilic addition [81]. Both Figures 5 and 6…”

In Silico and In Vivo Evaluation of the Maqui Berry (Aristotelia chilensis (Mol.) Stuntz) on Biochemical Parameters and Oxidative Stress Markers in a Metabolic Syndrome Model

“…Several mechanisms have been proposed to explain the multiple bioactivities of MB components. The use of molecular docking + molecular dynamics simulation has been proven useful for the prediction or delimitation of the potential molecular mechanism of action of some molecules, particularly those of natural origin and in potential multitarget ligands [34][35][36][37][38][39][40][41].…”