Quantum chemical insight into molecular structure, spectroscopic (FT‒IR, FT‒Raman, UV-vis, NMR), and molecular docking of 3,5-di-tert-butyl-2-hydroxybenzaldehyde

Mary, S. J. Jenepha; James, C.

doi:10.1016/j.cdc.2020.100530

Cited by 2 publications

(1 citation statement)

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“…A Lamarckian genetic algorithm method implemented in the Auto Dock 4.2 program was employed. [44] Molecular docking of ligand molecules with GlcNÀ 6-P synthase revealed that (Table 4), all compounds have exhibited the interaction with one or the other amino acids in the active pockets which is shown in Figure 1. The Lamarckian genetic algorithm and the pSW methods were applied for minimization, using default parameters.…”

Section: Chemistryselectmentioning

confidence: 99%

8‐Nitronaphthofuran Fused Urea Derivatives as Potential Antimicrobial Agents: Synthesis, Characterization and Pharmacological Studies

Shruthi

Yallappa²,

Mallikarjuna

et al. 2023

ChemistrySelect

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Urea and its derivatives are an important class of compounds with diverse chemical and biological properties that are widely used in the chemical, pharmaceutical, and agrochemical industries. The present work focuses on the synthesis of 8nitronaphthofuran fused urea-derivatives (4 a-j) and exploring their potent antimicrobial and antioxidant activities. The chemical structures of the synthesized compounds were determined by different physicochemical techniques. The antimicrobial and antioxidant activities are carried out and tested compounds showed considerable activity compared to the standard drugs. To justify the bio-efficacy of the newly synthesized compounds; the bio-activity results are compared with the in silico molecular docking study against the target enzyme glucosamine-fructose-6-phosphate aminotransferase and demonstrated effective hydrogen bonding affinity.

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Section: Chemistryselectmentioning

confidence: 99%