Synthesis, characterization, DFT studies, and molecular modeling of 2-(-(2-hydroxy-5-methoxyphenyl)-methylidene)-amino) nicotinic acid against some selected bacterial receptors

Review Biochemical Research Methods

Unlocking the next generation of phage therapy: the key is in the receptors

Fernando L. Gordillo Altamirano et al.

Summary: Understanding the function and location of phage receptors is crucial for improving and innovating the use of phage therapy. This can lead to the design of intelligent phage cocktails, discovery of new phage-derived antimicrobials, and guiding the evolution of phage resistance towards clinically exploitable phenotypes.

CURRENT OPINION IN BIOTECHNOLOGY (2021)

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Article Biochemistry & Molecular Biology

Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system

Hitler Louis et al.

Summary: This study investigates the excited state characteristics and the influence of various groups attached to the donor group in a p-nitroaniline D-pi-A system using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Results suggest that the compounds exhibited different types of charge transfer excitations and strong hyperconjugative interactions stabilizing the systems.

JOURNAL OF MOLECULAR MODELING (2021)

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Article Chemistry, Physical

Synthesis, spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent

Queen S. Obu et al.

Summary: The title compound was successfully synthesized and characterized both experimentally and theoretically, with results showing agreement between the two methods. The compound was analyzed for chemical reactivity and anti-tubercular activity, demonstrating strong binding affinities and potential anti-tubercular activity.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Chemistry, Multidisciplinary

Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives

Hitler Louis et al.

Summary: The study investigated the conductivity and absorption of novel reactive azo-dyes for dye-sensitized solar cells (DSSCs), demonstrating their viability for such applications through experimental and computational methods. The results showed that all four dyes are suitable for DSSCs, with dyes B and D providing the highest electron injection efficiency in all phases.

RSC ADVANCES (2021)

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Article Multidisciplinary Sciences

Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives

Moses M. Edim et al.

Summary: The aromaticity and CDFT properties of naphthalene and its aza-derivatives were investigated by using DFT electronic structure method. The reactivity and chemistry of different aza-naphthalenes were explored thoroughly, focusing on fuzzy atomic space analysis, quantum chemical descriptors, NBO, and structural electronic properties. Aromaticity was analyzed, showing 1,7-DAN to be the most aromatic in the group.

HELIYON (2021)

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Article Multidisciplinary Sciences