Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight

Deeksha, R.; Kumar, D. Udaya

doi:10.1007/s00894-021-05020-8

Cited by 2 publications

(2 citation statements)

References 32 publications

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“…The Fukui Function gives information on the reactivity indices in a given system. For the highest Fukui function values, the atom exhibits a significant degree of reactivity (13,14). The Fukui functions from (compound 1-8) have been calculated based on the B3LYP/6-311G++(d, p) level of theory, and the results are shown in Table 6.…”

Section: Fukui Function (Local Reactivity Descriptors)mentioning

confidence: 99%

“…The Fukui functions from (compound 1-8) have been calculated based on the B3LYP/6-311G++(d, p) level of theory, and the results are shown in Table 6. The Fukui Functions (𝑓 𝑘 − , 𝑓 𝑘 + 𝑓 𝑘 0 ) are computed using mulliken population analysis charges of neutral, negative, and positive ions and are given in Table 6 using equations (12)(13)(14). If (N) represents the number of electrons, then (N + 1) denotes an ion and (N -1) denotes the system's cation.…”

Section: Fukui Function (Local Reactivity Descriptors)mentioning

confidence: 99%

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In silico Exploration of Pharmacological and Molecular Descriptor Properties of Salacinol and Its Related Analogues

HUSSEİN,

AZİZ,

AHMED

2024

Journal of the Turkish Chemical Society Section A: Chemistry

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Salacinol and its related analogues have been known for their potent α-glucosidase inhibitor activity and making them interesting candidates for a new type of anti-diabetic agent. Therefore, it is essential to investigate the physicochemical properties, pharmacological parameters, and toxicity profile of these anti-diabetic agents. In this study, a comprehensive in-silico approach was used to explore the absorption, distribution, metabolism, excretion, and toxicity profiles of salacinol and its related analogues. In addition, to gain a better knowledge of structural and electrical characteristics, global and local reactivity descriptors, and molecular electrostatic potential were calculated and discussed by using DFT at the B3LYP/6–311++G (d, p) level of theory. The results explored that all the studied compounds have low GI absorption and are substrates for P-glycoprotein. None of the compounds can cross the BBB, and none of the compounds are inhibitors of cytochrome P450 isoenzymes. We also found that all compounds have various potential to interact with a wide range of biological targets, including GPCRs, enzymes, ion channels, kinases, and nuclear receptors. Additionally, all compounds have low toxicity and are unlikely to cause any major health hazards in terms of hepatotoxicity, mutagenicity, cardiotoxicity, cytotoxicity, and immunotoxicity. The molecular electrostatic potential map shows that the negative potential sites are in electronegative oxygen atoms, while the positive potential sites are around the hydrogen atoms. The present study concludes that salacinol and its analogues might be a promising safe and effective candidate for the development of therapeutic drugs derived from natural sources. However, some of their properties should be considered in the context of drug development and tissue protection strategies.

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Section: Fukui Function (Local Reactivity Descriptors)mentioning

confidence: 99%

Section: Fukui Function (Local Reactivity Descriptors)mentioning

confidence: 99%

In silico Exploration of Pharmacological and Molecular Descriptor Properties of Salacinol and Its Related Analogues

HUSSEİN,

AZİZ,

AHMED

2024

Journal of the Turkish Chemical Society Section A: Chemistry

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Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight

Adhaduk,

Yadav,

Kumar

2023

Int J of Quantum Chemistry

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Linearly conjugated systems in organic chemistry reveal the intriguing relationship between structure and electronic properties. Such systems, characterized by alternating single and multiple bonds, possess unique electronic traits with practical applications in organic electronics. Carbon‐bridged oligophenylenevinyles (COPVs) are promising candidates for enhanced charge transport. However, their synthesis efficiency poses challenges. Heteroatom substitution, particularly BN dative bonding, enhances stability without compromising electronic properties. DFT calculations performed on Carbon‐bridged naphthylmethyl vinylenes (CNMVs) and Boron and carbon bridged quinolylmethyl vinylenes (BQMVs) reveal altered absorption and vibrational behaviors due to BN substitution. Hirshfeld charge analysis and dual descriptor assessment highlight modified electrophilic and nucleophilic regions, showcasing adaptability in functional groups. BN substitution also resulted in a notable decrease in the HOMO–LUMO gap of both CNMV1 and CNMV2. In CNMV1, the HOMO–LUMO gap dropped from 3.75 to 3.37 eV, and in CNMV2, the HOMO–LUMO gap narrowed from 3.16 to 2.80 eV. This research explores the structural and electronic aspects of conjugated molecules, emphasizing the potential of heteroatom substitution for tailored applications in organic electronics.

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Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight

Cited by 2 publications

References 32 publications

In silico Exploration of Pharmacological and Molecular Descriptor Properties of Salacinol and Its Related Analogues

In silico Exploration of Pharmacological and Molecular Descriptor Properties of Salacinol and Its Related Analogues

Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight

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