A quantum mechanical investigation of nanocone oxide as a drug carrier for zidovudine: AIDS drug

Ayub, Ali Raza; Basharat, Gulzaib; Arshad, Salba; Nazir, Sidra; Hamid, Hira; Arshed, Saher Mubeen; Zahid, Muhammad Nauman; Iqbal, Javed; Ayub, Khurshid

doi:10.1016/j.jmgm.2023.108611

Cited by 9 publications

(1 citation statement)

References 35 publications

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“…The MEP shows the electron density of a molecule, and it is used to identify the sites of positive and negative electrostatic potentials for nucleophilic and electrophilic attacks. It is also a powerful tool to identify biological recognition processes and hydrogen bonding interactions [17]. Figure 4 shows the MEP of the molecules 1-4, and red areas represent the regions of high electron density, and this is principally visualized in both carbonyl groups of the quinonic ring of all molecules, and for 3 and 4, the density is also displayed in the carbonyl of the ester moiety.…”

Section: Quantum Chemistry 221 Molecular Electrostatic Potential (Mpe)mentioning

confidence: 99%

Design of Two New Sulfur Derivatives of Perezone: In Silico Study Simulation Targeting PARP-1 and In Vitro Study Validation Using Cancer Cell Lines

Rubiales-Martínez,

Martínez,

Mera-Jiménez

et al. 2024

IJMS

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Poly-ADP-Ribose Polymerase (PARP-1) is an overexpressed enzyme in several carcinomas; consequently, the design of PARP-1 inhibitors has acquired special attention. Hence, in the present study, three compounds (8–10) were produced through a Michael addition protocol, using phenylmethanethiol, 5-fluoro-2-mercaptobenzyl alcohol, and 4-mercaptophenylacetic acid, respectively, as nucleophiles and perezone as the substrate, expecting them to be convenient candidates that inhibit PARP-1. It is convenient to note that in the first stage of the whole study, the molecular dynamics (MD) simulations and the quantum chemistry studies of four secondary metabolites, i.e., perezone (1), perezone angelate (2), hydroxyperezone (3), and hydroxyperezone monoangelate (4), were performed, to investigate their interactions in the active site of PARP-1. Complementarily, a docking study of a set of eleven sulfur derivatives of perezone (5–15) was projected to explore novel compounds, with remarkable affinity to PARP-1. The molecules 8–10 provided the most adequate results; therefore, they were evaluated in vitro to determine their activity towards PARP-1, with 9 having the best IC50 (0.317 µM) value. Additionally, theoretical calculations were carried out using the density functional theory (DFT) with the hybrid method B3LYP with a set of base functions 6-311++G(d,p), and the reactivity properties were compared between the natural derivatives of perezone and the three synthesized compounds, and the obtained results exhibited that 9 has the best properties to bind with PARP-1. Finally, it is important to mention that 9 displays significant inhibitory activity against MDA-MB-231 and MCF-7 cells, i.e., 145.01 and 83.17 µM, respectively.

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Section: Quantum Chemistry 221 Molecular Electrostatic Potential (Mpe)mentioning

confidence: 99%

Design of Two New Sulfur Derivatives of Perezone: In Silico Study Simulation Targeting PARP-1 and In Vitro Study Validation Using Cancer Cell Lines

Rubiales-Martínez,

Martínez,

Mera-Jiménez

et al. 2024

IJMS

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Ni-modified boron nitride nanocones as nonlinear optical active drug carriers, a DFT study

Souri

2024

Opt Quant Electron

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Assessing the metronidazole adsorption by an iron-enhanced nanocone along with DFT calculations regarding the conjugated system formations for developing the drug delivery platforms

Hsu,

Saadh,

Mutee

et al. 2024

Inorganic Chemistry Communications

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A quantum mechanical investigation of nanocone oxide as a drug carrier for zidovudine: AIDS drug

Cited by 9 publications

References 35 publications

Design of Two New Sulfur Derivatives of Perezone: In Silico Study Simulation Targeting PARP-1 and In Vitro Study Validation Using Cancer Cell Lines

Design of Two New Sulfur Derivatives of Perezone: In Silico Study Simulation Targeting PARP-1 and In Vitro Study Validation Using Cancer Cell Lines

Ni-modified boron nitride nanocones as nonlinear optical active drug carriers, a DFT study

Assessing the metronidazole adsorption by an iron-enhanced nanocone along with DFT calculations regarding the conjugated system formations for developing the drug delivery platforms

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