Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-chlorobenzylidene) amino) Benzene Sulfonamide Compound

Elangovan, N.; Sangeetha, R.; Sowrirajan, S.; Sarala, S.; Muthu, S.

doi:10.1080/22297928.2021.1933588

Cited by 47 publications

(6 citation statements)

References 33 publications

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“…In these MEP plots the blue color represents the strongest attraction (nucleophilic attack), the green region demonstrates zero potential, and the red color expresses the strongest repulsion which is favorable for the electrophilic attack [50] . The probable decrease in the order blue > cyan > green > yellow > orange > red [51] and demonstrated in Fig. 9 .…”

Section: Resultsmentioning

confidence: 85%

“…Molecules with higher ω values show the stronger electrophilic nature of a molecule, on the other hand, lower ω values indicate the nucleophilic nature of a molecule [51] . In the current study, ligand P7 displays the strongest electrophilic nature with the highest value of ω (5.27eV), and ligand P3 demonstrated the strongest nucleophilic nature with the lowest value of ω (-1.76 eV).…”

Section: Resultsmentioning

confidence: 99%

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Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Rafique

Muhammad

Iqbal

et al. 2023

Journal of Molecular Liquids

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Section: Resultsmentioning

confidence: 85%

Section: Resultsmentioning

confidence: 99%

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Rafique

Muhammad

Iqbal

et al. 2023

Journal of Molecular Liquids

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“…Moreover, using the LIPNSKI rule of 5, the oral bioavailability of the compounds was also established. [36,37] The results of the ADME analysis are shown in Figure S42, SI. For all the screened compounds, we noticed no violations of the Lipinski rule.…”

Section: Adme Analysismentioning

confidence: 99%

Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives

Shivangi,

Das,

Mal

et al. 2024

ChemistrySelect

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Bromouracil derivatives are synthesized using an environmentally acceptable bromination protocol involving NaBr as a promoter. A minimum of 1.5 equivalent NaBr was required to reach the maximum yield. The reactions were conducted in an acidic medium in the presence of H2O2 under ambient conditions. We successfully synthesized ten novel 5‐bromouracil derivatives available in our laboratory and characterized them using various spectroscopic methods such as 1H‐NMR, 13C‐NMR, and SC‐XRD. All the derivatives are screened for anti‐bacterial activities against gram‐positive and gram‐negative bacteria. In particular, compounds 5‐bromo‐4‐chloro‐6‐methylpyrimidin‐2‐amine and 5‐bromo‐6‐chloropyrimidine‐2,4‐diamine exhibited prominent antibacterial activity against gram‐negative E. coli with IC50 values of ~9.8 and ~5.7 μg/mL. The structural‐activity relationship revealed that the presence of the −NH2 group in both the bromo derivatives affirms improving activity. Molecular docking studies also supported the experimental result and showed good binding energy of −4.4 (2 a) and −4.8 (2 b) kcal/mol against E. coli primase.

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“…MEP maps come in a variety of colors besides red and blue. The potentials for these colors are arranged as follows: red, orange, yellow, green and blue [25,26]. Figure 3 shows the MEP maps of the chemicals that were studied.…”

Section: Molecular Electrostatic Potential (Mep) Mapsmentioning

confidence: 99%

Investigation of Anticancer Properties of 2-benzylidene-1-indanone and Its Derivatives by DFT and Molecular Docking

Alkaya Yıldız,

Erkan

2024

Turkish Computational and Theoretical Chemistry

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In this study, 2-benzylidene-1-indanone and its derivatives, which is a chalcone compound and contains indanone in its structure, were examined. Quantum chemical parameters for these compounds were calculated with the B3LYP method and the 6-31G(d) basis set and evaluated for their biological activity. The effect of different functional groups (F, Cl, Br, CF3, CH3 and OCH3) attached to the 2-benzylidene-1-indanone compound on biological activity was investigated. Some quantum chemical parameters such as highest energy filled molecule orbital energy (EHOMO), lowest non-bonding empty molecule orbital energy (ELUMO), energy gap (ΔE), hardness (η), softness (σ), global molecular electrophilicity (ω) index, global molecular nucleophilicity (ɛ) index, electron-accepting (ω+) and electron-donating (ω-) electrophilicity index were calculated for the biological activities of the compounds. Frontier molecular orbitals and molecular electrostatic potential (MEP) maps were interpreted. The biological activities of 2-benzylidine-1-indanone and some of its derivatives bearing the 1-indanone skeleton were evaluated by performing molecular docking studies with the target protein PDB ID = 1HJD corresponding to the melanoma cell line. The activity ranking obtained with quantum chemical parameters was found to be compatible with the binding energies obtained from docking results.

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Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-chlorobenzylidene) amino) Benzene Sulfonamide Compound

Cited by 47 publications

References 33 publications

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives

Investigation of Anticancer Properties of 2-benzylidene-1-indanone and Its Derivatives by DFT and Molecular Docking

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Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-chlorobenzylidene) amino) Benzene Sulfonamide Compound

Cited by 47 publications

References 33 publications

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Synthesis and Biofunctional Properties of NaBr/H2O2‐Induced Brominated Uracil Derivatives

Investigation of Anticancer Properties of 2-benzylidene-1-indanone and Its Derivatives by DFT and Molecular Docking

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Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives