Evaluation of optimized molecular structure-antimicrobial and antioxidant efficacy relationship of Schiff bases

DeepikaVerma,; Sharma, Shobhana; Vashishtha, Manish

doi:10.1007/s11356-022-23633-1

Cited by 13 publications

(8 citation statements)

References 31 publications

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“…The MEP map of N‐protected amino acids was obtained from the B 3 LYP method in the gaseous phase, as shown in Figure 1. The different colors in MEP map represent variable electrostatic potential present on the surface of inhibitor molecule 32 . The various colors exhibit increased potential in the following sequence: Red < Orange < Yellow < Green < Blue.…”

Section: Resultsmentioning

confidence: 99%

“…The various colors exhibit increased potential in the following sequence: Red < Orange < Yellow < Green < Blue. The charge distribution shows the atomic interaction within a molecule 32 . The quantum–chemical calculations of the molecular setup influence polarizability, dipole moment, and electronic structures of molecules; thus, assessing effective atomic charge is important 33 .…”

Section: Resultsmentioning

confidence: 99%

“…The MEP map provides charge distribution in the molecule three-dimensionally and gives considerable insight into the structure of the molecule. 32 The ESP maps and structural distribution of HOMO and LUMO are crucial in understanding the adsorption preferences of the inhibitor. The MEP map of N-protected amino acids was obtained from the B 3 LYP method in the gaseous phase, as shown in Figure 1.…”

Section: Molecular Electrostatic Potential (Mep) Mapmentioning

confidence: 99%

“…The different colors in MEP map represent variable electrostatic potential present on the surface of inhibitor molecule. 32 The various colors exhibit increased potential in the following sequence: Red < Orange < Yellow < Green < Blue. The charge distribution shows the atomic interaction within a molecule.…”

Section: Molecular Electrostatic Potential (Mep) Mapmentioning

confidence: 99%

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Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H₂SO₄ solution

Sharma,

Paridwal,

Sharma

et al. 2023

Asia-Pacific J Chem Eng

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The present article investigates the corrosion inhibition properties of N‐protected amino acids in .5 M H2SO4 solution on mild steel by gravimetric studies, potentiodynamic polarization method, and impedance spectroscopic techniques at different temperatures. This article evaluates synthetic methodology, characterization, and theoretical studies of N‐protected amino acid inhibitors with their anticorrosive property. Theoretical studies were conducted in the gaseous phase through a 6‐31 G (d, p) basis set from the B3LYP method. Potentiodynamic polarization studies revealed that both N‐protected amino acids behave as mixed‐type inhibitors. Impedance spectroscopic data confirmed the adsorption of the inhibitor on the metallic surface. Adsorption isotherm was employed to calculate the Gibbs free energy change. Langmuir adsorption isotherm is more acceptable for adsorption phenomena exhibited by the inhibitors. Thermodynamics and kinetic parameters of this adsorption phenomenon indicate that L2H was more efficient (94.13 ± .01% at .004 mol/L) than L1H (93.62 ± .02% at .004 mol/L) at 303 K. Surface morphology analysis of uninhibited and inhibited mild steel samples confirms that N‐protected amino acid inhibitors efficiently inhibit corrosion.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Molecular Electrostatic Potential (Mep) Mapmentioning

confidence: 99%

Section: Molecular Electrostatic Potential (Mep) Mapmentioning

confidence: 99%

See 2 more Smart Citations

Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H₂SO₄ solution

Sharma,

Paridwal,

Sharma

et al. 2023

Asia-Pacific J Chem Eng

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“…Recently, compounds 8 – 11 with antioxidant activity against AD have been reported (Figure 2). [26–29] …”

Section: Introductionmentioning

confidence: 99%

Design, Synthesis and Evaluation of 8‐(Piperazin‐1‐yl) Imidazo[1,2‐a]Pyrazine Derivatives as Acetylcholinesterase Inhibitors and Antioxidants

Wei,

Du,

Guo

et al. 2024

ChemistrySelect

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A series of 8‐(piperazin‐1‐yl) imidazo [1,2‐a] pyrazine derivatives were designed and synthesized as acetylcholinesterase inhibitors (AChEIs) and antioxidants for the treatment of Alzheimer's disease (AD). Moreover, the biological evaluation results demonstrated that these synthesized compounds exhibited moderate inhibitory activities toward acetylcholinesterase (AChE) and radical scavenging activities. Among them, the compound with the strongest inhibitory activity against AChE had an IC50 value of 0.55 μM, which was higher than that of galantamine as the reference compound (IC50 value=5.01 μM). The compound with the strongest antioxidant activity had an IC50 value of 57.94 μM, which was lower than that of the ascorbic acid (IC50 value=25.70 μM) as the control drug. Furthermore, the results of molecular docking studies indicated that the compound could simultaneously bind to both catalytic active site (CAS) and peripheral anionic site (PAS) of AChE, which was consistent with the mixed inhibition pattern shown by enzyme kinetic studies. The interaction's stability was also assessed using a conventional atomistic 100 ns dynamics simulation study, which revealed the conformational stability of representative compound in the cavity of the AChE. In addition, the molecular properties of all compounds were predicted online through the SwissADME, and most compounds matched the properties of most orally administered drugs. Based on the biological activity and molecular properties, 8‐(piperazin‐1‐yl) imidazo[1,2‐a] pyrazine derivatives as AChEI were valuable for further development.

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Efficacy of Radical‐Scavenging Activity in Novel Diorganotin(IV) Complexes of Schiff Bases of Salicylaldehyde

Sharma,

Meena

et al. 2024

ChemistrySelect

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Biopotent hybrid diorganotin(IV) complexes, derived from salicylaldehyde Schiff bases having general formula R2SnL, where LH = (OH)C6H4HC: NCR′(R″)CHR‴OH] [where R = Me or Bu], were logically designed, generated, and characterized using spectroscopic techniques, single‐crystal X‐ray investigations, and DFT studies. Different diorganotin(IV) complexes were synthesized because of interaction between diorganotin(IV) dichloride and sodium salts of Schiff bases of salicylaldehyde ligand in anhydrous refluxing THF at 1:1 and 1:2 molar ratio (Product A and B). The chelating property of Schiff bases replaces organo group from diorganotin(IV) dichloride. It creates an O2SnL type of complex when diorganotin(IV) dichloride and ligand interact in 1:2 ratio, which is this study's most fascinating aspect. The characterization of these complexes is aided by physicochemical and spectroscopic investigations, including IR and NMR (1H, 13C, and 119Sn). Single‐crystal X‐ray investigations, mass spectrum studies, and DFT investigations suggest the dimeric structure of these compounds. These diorganotin(IV) complexes have a dimeric structure containing hexacoordinated central tin atom. Two µ2─O atoms bridge the gap between two Sn(IV) atoms in the dimeric dimethyltin(IV) complexes. The DPPH assay results for radical scavenging activity and IC50 values demonstrate the antioxidative potential of diorganotin(IV).

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Evaluation of optimized molecular structure-antimicrobial and antioxidant efficacy relationship of Schiff bases

Cited by 13 publications

References 31 publications

Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H₂SO₄ solution

Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H₂SO₄ solution

Design, Synthesis and Evaluation of 8‐(Piperazin‐1‐yl) Imidazo[1,2‐a]Pyrazine Derivatives as Acetylcholinesterase Inhibitors and Antioxidants

Efficacy of Radical‐Scavenging Activity in Novel Diorganotin(IV) Complexes of Schiff Bases of Salicylaldehyde

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Evaluation of optimized molecular structure-antimicrobial and antioxidant efficacy relationship of Schiff bases

Cited by 13 publications

References 31 publications

Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H2SO4 solution

Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H2SO4 solution

Design, Synthesis and Evaluation of 8‐(Piperazin‐1‐yl) Imidazo[1,2‐a]Pyrazine Derivatives as Acetylcholinesterase Inhibitors and Antioxidants

Efficacy of Radical‐Scavenging Activity in Novel Diorganotin(IV) Complexes of Schiff Bases of Salicylaldehyde

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Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H₂SO₄ solution

Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H₂SO₄ solution