Majumdar, D and Dubey, A and Tufail, A and Sutradhar, D and Roy, S (2023) Synthesis, spectroscopic investigation, molecular docking, ADME/T toxicity predictions, and DFT study of two trendy ortho vanillin-based scaffolds. In: Heliyon, 9 (6).
|
PDF
hel_9-6_2023.pdf - Published Version Download (5MB) | Preview |
Abstract
In this article, we have synthesized two contemporary ortho-vanillin-based Salen-type ligands (H2L1/H2L2) characterized by modern spectroscopic tools. EDX analysis supports the elemental composition (C, N, O, and Br). SEM examined the morphology of the synthesized compounds. The molecular geometry was optimized in the gas phase using B3LYP-D3/6-311G (d, p) level. The global reactivity parameters, HOMO-LUMO energy gap (�), atomic properties, MESP, and ADME/T, vividly explore the chemical reactivity and toxicity of two Salen-type ligands. The DFT simulated IR/NMR characterized essential structural assignments, and UV-Visible spectra were employed to predict the optical properties. The article demonstrated in silico molecular docking against the Gm + ve Bacillus subtilis (6UF6), and Gm -ve Proteus Vulgaris establishes the ligand binding ability with essential amino acids through conventional H-bonding or other significant interactions. The docking simulation is compared for two compounds better than the control drugs and confirms the antimicrobial activity. The theoretical drug-like properties have been explored in-depth by ADME/T using the SWISSADME database. The analysis estimated the molecule's lipophilicity, the consensus P0/W, and water solubility. Thus, using various pharmaco-logical parameters, toxicity explains where the electron-withdrawing Br group plays a more toxic effect in H2L2 than in H2L1. © 2023 The Author(s)
| Item Type: | Journal Article |
|---|---|
| Publication: | Heliyon |
| Publisher: | Elsevier Ltd |
| Additional Information: | The copyright for this article belongs to the author. |
| Keywords: | ADME/T; DFT; Molecular docking; Molecular dynamics; Salen ligand; Toxicity |
| Department/Centre: | Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
| Date Deposited: | 09 Jul 2023 17:34 |
| Last Modified: | 09 Jul 2023 17:34 |
| URI: | https://eprints.iisc.ac.in/id/eprint/82085 |
Actions (login required)
 |
View Item |
