Molecular geometry, NBO analysis, Hyperpolarizability and HOMO-LUMO energies of 2-azido-1-phenylethanone using Quantum chemical calculations

Prashanth, Jyothi; Ramesh, G.; Naik, J. Laxman; Ojha, Jai Kishan; Reddy, B. Venkatram

doi:10.1016/j.matpr.2016.11.025

Cited by 37 publications

(20 citation statements)

References 42 publications

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“…In this context, The HOMO and LUMO frontier orbitals constitute a convenient tool for defining the chemical, molecular as well as electrical activities. The HOMO orbital is deemed as a nucleophile while the LUMO orbital is considered as an electrophile ( Zhuo et al, 2012 ; Prashanth et al, 2016 ). The delocalized π orbital (HOMO) as an electron donor represents the ability to donate an electron, while the localized π orbital (HOMO) depicts the ability to accept an electron.…”

Section: Resultsmentioning

confidence: 99%

Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid

Sagaama

Issaoui

2020

Computational Biology and Chemistry

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Section: Resultsmentioning

confidence: 99%

Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid

Sagaama

Issaoui

2020

Computational Biology and Chemistry

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“…The HOMO, LUMO, and energy gap (∆E) of the five peptides are shown in Figure 4. The HOMO energy value characterizes the ability of electron-donating and the LUMO characterizes the ability of electron-accepting [6,8,9]. In addition, HOMO and LUMO energy is directly related to IP ≈ −EHOMO (negative value of HOMO energy), EA ≈ −ELUMO (negative value of LUMO energy), and chemical potential μ (≈ − (IP+EA)/2) respectively [38].…”

Section: Resultsmentioning

confidence: 99%

“…Based on density functional theory (DFT), quantum chemistry can perform effective theoretical calculations on the structure–activity of molecules through conformational optimization, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy studies and natural bond orbital (NBO) analysis [6]. DFT was widely used in the fields of flavonoid compounds [7], metal elements, small organic molecules, drugs, and so on [8,9].…”

Section: Introductionmentioning

confidence: 99%

In Vitro and In Silico Antioxidant Activity of Novel Peptides Prepared from Paeonia Ostii ‘Feng Dan’ Hydrolysate

Wang

et al. 2019

Antioxidants

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Antioxidant peptides derived from natural products have superior performance and broader application prospects. In this study, five novel antioxidant peptides were prepared from Paeonia ostii (P. ostii) seed meal, moreover the bioactive and the relationship between structure and properties of antioxidant peptides were elucidated by quantum chemical calculations. The free radical-scavenging activities were used as indexes to purify and concentrate the antioxidant peptides through five proteases and separation techniques. FSAP (Phe-Ser-Ala-Pro), PVETVR (Pro-Val-Glu-Thr-Val-Arg), QEPLLR (Gln-Glu-Pro-Leu-Leu-Arg), EAAY (Glu-Ala-Ala-Tyr) and VLRPPLS (Val-Leu-Arg-Pro-Pro-Leu-Ser) were identified by nano liquid chromatography–tandem mass spectrometry (LC-MS/MS). In vitro antioxidant activity test, EAAY exhibited the highest 2, 2’-azino-bis (ABTS) and hydroxyl radical-scavenging activity of 98.5% ± 1.1% and 61.9% ± 1.3%, respectively (p < 0.01), at 0.5 mg/mL. In silico calculations were carried out using the density functional theory (DFT) with the B3LYP/6-31G* basis set. According to natural bond orbital (NBO) analysis, the bioactivity of free-radical scavenging of the peptides was presumed. Moreover, the antioxidant peptides demonstrated no obvious cytotoxicity to L929 fibroblast cells. Therefore, the peptides from P. ostii seed by-products might potentially have excellent uses in functional foods, nutraceuticals and pharmacological products.

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“…Determining molecular orbitals and their properties help in understanding chemical reactive of organic compounds; of these orbitals, Highest Occupied Molecular orbitals (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are the most important. [61] The HOMO are low energy regions of a compound that readily donates electrons (nucleophile) while LUMO are high energy regions in a compound which are deficient in electrons, hence, readily accept electrons (electrophile); the LUMO is, therefore, the most reactive part of the compound.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Development of Putative Isospecific Inhibitors for HDAC6 using Random Forest, QM-Polarized docking, Induced-fit docking, and Quantum mechanics

Joel

Adigun

Bankole

et al. 2020

Preprint

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Histone deacetylases have been recognized as a potential target for epigenetic aberrance reversal in the various strategies for cancer therapy, with HDAC6 implicated in various forms of tumor growth and cancers. Diverse inhibitors of HDAC6 has been developed, however, there is still the challenge of iso-specificity and toxicity. In this study, we trained a Random forest model on all HDAC6 inhibitors curated in the ChEMBL database (3,742). Upon rigorous validations the model had an 85% balanced accuracy and was used to screen the SCUBIDOO database; 7785 hit compounds resulted and were docked into HDAC6 CD2 active-site. The top two compounds having a benzimidazole moiety as its zinc-binding group had a binding affinity of -78.56kcal/mol and -78.21kcal/mol respectively. The compounds were subjected to exhaustive docking protocols (Qm-polarized docking and Induced-Fit docking) in other to elucidate a binding hypothesis and accurate binding affinity. Upon optimization, the compounds showed improved binding affinity (-81.42kcal/mol), putative specificity for HDAC6, and good ADMET properties. We have therefore developed a reliable model to screen for HDAC6 inhibitors and suggested a series of benzimidazole based inhibitors showing high binding affinity and putative specificity for HDAC6.

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Molecular geometry, NBO analysis, Hyperpolarizability and HOMO-LUMO energies of 2-azido-1-phenylethanone using Quantum chemical calculations

Cited by 37 publications

References 42 publications

Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid

Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid

In Vitro and In Silico Antioxidant Activity of Novel Peptides Prepared from Paeonia Ostii ‘Feng Dan’ Hydrolysate

Development of Putative Isospecific Inhibitors for HDAC6 using Random Forest, QM-Polarized docking, Induced-fit docking, and Quantum mechanics

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