Structural activity, fungicidal activity and molecular dynamics simulation of certain triphenyl methyl imidazole derivatives by experimental and computational spectroscopic techniques

Mol, G.P. Sheeja; Aruldhas, D.; Joe, I. Hubert; Balachandran, S.; Anuf, A. Ronaldo; George, Jesby; Nadh, Anuroopa G.

doi:10.1016/j.saa.2018.12.047

Cited by 21 publications

(3 citation statements)

References 28 publications

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“…They were calculated and listed in Table 1 . These chemical descriptors were defined by Koopman's theorem [ 26 ] expressed by the relations I = -E HOMO A = -E LUMO

…”

Section: Resultsmentioning

confidence: 99%

“…The green colour indicates the zero potential and the red indicates the negative potential ( Figure 4 ). The red colour regions with negative molecular electrostatic potential are due to high electron density indicating a strong attraction between the protons and the blue colour corresponds to low electron density and weak interaction [ 26 ]. As can be seen from the molecular electrostatic potential map of the title compound, negative regions are mainly localized over the carbonyl groups.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl

Mol¹,

Aruldhas

Joe

2022

Heliyon

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“…They were calculated and listed in Table 1 . These chemical descriptors were defined by Koopman's theorem [ 26 ] expressed by the relations I = -E HOMO A = -E LUMO

…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl

Mol¹,

Aruldhas

Joe

2022

Heliyon

Self Cite

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“…Severe skin injuries may affect the quality of life of cancer patients with radiotherapy [1]. Even though many studies have been conducted on RISIs, treatment methods are limited and currently include steroid and hydrocolloid treatment [2]. Therefore, it is crucial to develop the therapeutic strategy of RISI.…”

Section: Introductionmentioning

confidence: 99%

2-Methoxyestradiol Inhibits Radiation-Induced Skin Injuries

Kim

Nam

Kim

et al. 2022

IJMS

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Radiation-induced skin injury (RISI) is a main side effect of radiotherapy for cancer patients, with vascular damage being a common pathogenesis of acute and chronic RISI. Despite the severity of RISI, there are few treatments for it that are in clinical use. 2-Methoxyestradiol (2-ME) has been reported to regulate the radiation-induced vascular endothelial-to-mesenchymal transition. Thus, we investigated 2-ME as a potent anti-cancer and hypoxia-inducible factor 1 alpha (HIF-1α) inhibitor drug that prevents RISI by targeting HIF-1α. 2-ME treatment prior to and post irradiation inhibited RISI on the skin of C57/BL6 mice. 2-ME also reduced radiation-induced inflammation, skin thickness, and vascular fibrosis. In particular, post-treatment with 2-ME after irradiation repaired the damaged vessels on the irradiated dermal skin, inhibiting endothelial HIF-1α expression. In addition to the increase in vascular density, post-treatment with 2-ME showed fibrotic changes in residual vessels with SMA+CD31+ on the irradiated skin. Furthermore, 2-ME significantly inhibited fibrotic changes and accumulated DNA damage in irradiated human dermal microvascular endothelial cells. Therefore, we suggest that 2-ME may be a potent therapeutic agent for RISI.

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Synthesis, evaluation, in silico ADMET screening, HYDE scoring, and molecular docking studies of synthesized 1-trityl-substituted 1H-imidazoles

Rasul

2023

J IRAN CHEM SOC

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Structural activity, fungicidal activity and molecular dynamics simulation of certain triphenyl methyl imidazole derivatives by experimental and computational spectroscopic techniques

Cited by 21 publications

References 28 publications

Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl

Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl

2-Methoxyestradiol Inhibits Radiation-Induced Skin Injuries

Synthesis, evaluation, in silico ADMET screening, HYDE scoring, and molecular docking studies of synthesized 1-trityl-substituted 1H-imidazoles

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