Comparative study of armchair and zigzag graphene quantum dots as HIV-1 protease inhibitors.

Asmaa Ibrahim, Hanan Elhaes, Medhat A Ibrahim

Abstract readComparative Study

In one paragraph

Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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0 citing papers in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

3 authors.

Asmaa IbrahimPhysics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, Cairo, 11757, Egypt.

Hanan ElhaesPhysics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, Cairo, 11757, Egypt.

Medhat A IbrahimSpectroscopy Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza, 12622, Egypt. Medhat.AbdElkhalk@bnu.edu.eg.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

In this study, five distinct types of graphene quantum dots (GQDs) which included pristine graphene and three types of triangular cuts which had both armchair and zigzag ends and two types of hexagonal cuts which had both armchair and zigzag ends. Density functional theory (DFT) with the B3LYP/6-31G(d, p) method was used to determine total dipole moment (TDM) values and to analyze HOMO-LUMO energy gaps and molecular electrostatic potential (MESP) and the vibrational spectra of the researched models. The study utilized quantum theory of atoms in molecules (QTAIM) analysis to assess the bonding relationships between the atoms. The results demonstrate that the modified GQDs can bind with two aspartic acid residues to create stable complexes. The study demonstrates that modified GQDs can function as potential candidates for use as HIV-1 protease inhibitors.

Indexed as

GraphiteHIV-1HIV ProteaseHIV Protease InhibitorsQuantum DotsHumansModels, MolecularQuantum TheoryStatic ElectricityGraphiteHIV ProteaseHIV Protease Inhibitorsp16 protease, Human immunodeficiency virus 1B3LYP/6-31G(d, p)DFTGraphene quantum dots GQDs and HIV-1 protease inhibitors

Identifiers

PMID42098206

DOI10.1038/s41598-026-48709-7

PMCPMC13153369

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.