Benzimidazole bearing thiourea analogues: Synthesis, β-glucuronidase inhibitory potential and their molecular docking study

Density functional theory, molecular docking, In vitro and In vivo anti-inflammatory investigation of lapachol isolated from Fernandoa adenophylla

“…The molecular electrostatic potential (MEP) plot is a useful tool for understanding and predicting the chemical reactivity of organic compounds with medicinal importance [ 19 ]. The MEP color map of a molecule displays red color for electron-rich sites (with negative potential prone to nucleophilic attacks) and blue color for electron-deficient regions (with positive potential prone to electrophilic attacks).…”

“…Additionally, frequency analysis was conducted to ensure the true minimum nature of the optimized structure on the potential energy surface. Molecular electrostatic potential (ESP) mapping was also utilized to understand the mode of interaction of Lapachol with targeted proteins or enzymes [ 19 ]. Furthermore, frontier molecular orbital analysis was conducted at the same level of theory to gain insight into the electronic properties of the isolated compound.…”

Scaffold Morphing and In Silico Design of Potential BACE-1 (β-Secretase) Inhibitors: A Hope for a Newer Dawn in Anti-Alzheimer Therapeutics

“…The simulations aided in stabilizing the protein–ligand complex by minimizing the system’s energy by attaining the most preferred conformation after complexation concerning time. The interaction persisting between the complex ligand and the target macromolecule during the 100 ns duration of the simulation was analyzed by studying its simulation–interaction diagram [ 37 , 39 , 40 , 41 , 42 , 43 , 44 ]. This analysis leads to assessing important interactions for ligand binding that can be utilized to assess ligand’s affinity further.…”

Crystal structure of 1-(1,3-benzothiazol-2-yl)-3-(4-bromobenzoyl)thiourea

“…The combination of thiourea and benzimidazole made it possible to generate new molecules with properties better than those of derivatives of the two uncombined molecules (Ganesh et al, 2015;Harrouche et al, 2016;Shang et al, 2023). Molecules derived from benzimidazole-thiourea presenting potent antiproliferative activity, compared to reference drugs, have been synthesized (Ullah et al, 2022;Siddig et al, 2021). It is in this context that thiourea derivatives are the subject of particular interest for researchers seeking to develop molecules containing one or more metal ions to improve the properties of these compounds (Muhammed et al, 2024;Albrekht et al, 2024;Nair et al, 2022;Masaryk et al, 2021).…”