4.6 Article

The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C3N4) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective

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Vibrational frequencies of FG-GPLRC viscoelastic rectangular plate subjected to different temperature loadings based on higher-order shear deformation theory and utilizing GDQ procedure

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Summary: In this study, the effect of nonlinear temperature gradient on the natural frequencies of functionally graded graphene platelets reinforced composite (FG-GPLRC) viscoelastic plate embedded in the visco-Pasternak foundation is examined. The governing equations of the system are obtained and the viscoelastic properties are modeled based on the Kelvin-Voigt viscoelasticity model. The deflection problem is solved using the fourth-order Runge-Kutta numerical method. The numerical results are validated and a comprehensive parametric study is conducted to analyze the effects of various parameters on the system response.

MECHANICS BASED DESIGN OF STRUCTURES AND MACHINES (2023)

Article Chemistry, Medicinal

Structure-Based Optimization of 2,4,5-Trisubstituted Pyrimidines as Potent HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors: Exploiting the Tolerant Regions of the Non-Nucleoside Reverse Transcriptase Inhibitors' Binding Pocket

Fabao Zhao et al.

Summary: In this study, a series of 2,4,5-trisubstituted pyrimidines were identified as potent HIV-1 NNRTIs by targeting the tolerant regions of the NNRTI binding pocket. Compound 16b showed excellent activity against wild-type and mutant HIV-1 strains, surpassing the effectiveness of etravirine. Molecular modeling studies highlighted the detailed interactions between RT and 16b, providing insights into improving drug resistance. Furthermore, 16b exhibited favorable pharmacokinetic and safety profiles, making it a promising candidate for further development as an anti-HIV-1 drug.

JOURNAL OF MEDICINAL CHEMISTRY (2023)

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Integrative Analysis Identified CD38 As a Key Node That Correlates Highly with Immunophenotype, Chemoradiotherapy Resistance, And Prognosis of Head and Neck Cancer

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CURRENT HIV/AIDS REPORTS (2023)

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Excess mortality and associated factors among people living with HIV initiating highly active antiretroviral therapy in Luzhou, China 2006-2020

Dandan Niu et al.

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Antiretroviral Treatment of HIV-2 Infection: Available Drugs, Resistance Pathways, and Promising New Compounds

Ines Moranguinho et al.

Summary: Currently, an estimated 1-2 million people worldwide are infected with HIV-2, comprising 3-5% of the global HIV burden. While HIV-2 infection has a longer course compared to HIV-1, a significant number of infected individuals will progress to AIDS and die without effective antiretroviral therapy (ART). Unfortunately, many of the antiretroviral drugs currently in use were designed for HIV-1 and do not work as well, or not at all, against HIV-2. This review discusses the available therapeutic options for treating HIV-2-infected patients, including both existing drugs and promising drugs in development, as well as the emergence of drug resistance mutations and resistance pathways in HIV-2-infected patients under treatment.

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Thomas Lane et al.

Summary: Highly active antiretroviral therapy (HAART) has transformed HIV healthcare, but some patients still face severe complications such as HIV-associated neurocognitive disorders (HAND). A new class of NNRTIs, represented by molecule 12126065, shows promising antiviral activity and low toxicity, potentially avoiding HAND. This molecule exhibits good brain penetration, minimal neurotoxicity, and retained activity against HIV mutants.

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POLYCYCLIC AROMATIC COMPOUNDS (2023)

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Mahta Mansouri et al.

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The risk of sexual transmission of HIV in individuals with low-level HIV viraemia: a systematic review

Laura N. Broyles et al.

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TRIBOLOGY INTERNATIONAL (2023)

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Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations

Gideon A. Okon et al.

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COMPUTATIONAL AND THEORETICAL CHEMISTRY (2023)

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Novel 2-D phosphorene-based drug delivery system for anti-HIV zidovudine drug to enhance the therapeutic effects: A first-principles based study

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COMPUTATIONAL AND THEORETICAL CHEMISTRY (2023)

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A Novel Density of States (DOS) for Disordered Organic Semiconductors

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MICROMACHINES (2023)

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Identification of a Non-Nucleoside Reverse Transcriptase Inhibitor against Human Immunodeficiency Virus-1

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James Stannah et al.

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LANCET PUBLIC HEALTH (2023)

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Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: An intuition from molecular modelling, pharmacokinetic evaluation, and molecular docking analysis

Innocent Benjamin et al.

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CHEMICAL PHYSICS IMPACT (2023)

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A sensitive enzyme-free electrochemical sensor based on a rod-shaped bimetallic MOF anchored on graphene oxide nanosheets for determination of glucose in huangshui

Yi Ma et al.

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ANALYTICAL METHODS (2023)

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Single-atoms (B, P, S, Si) doping of Pt-coordinated graphitic carbon nitride (Pt@g-C3N4) nanostructured as sensors for Buprofezin (BPF) insecticide: Outlook from computational study

Michael O. Odey et al.

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JOURNAL OF ORGANOMETALLIC CHEMISTRY (2023)

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Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory

Victoria M. Bassey et al.

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Advances in the Synthesis of Diarylpyrimidine as Potent Non-nucleoside Reverse Transcriptase Inhibitors: Biological Activities, Molecular Docking Studies and Structure-activity Relationship: A Critical Review

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CURRENT ORGANIC CHEMISTRY (2023)

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

Ali Raza Ayub et al.

Summary: In this study, the therapeutic potential of carbon nanocone oxide (ONC) as a carrier for the drug zidovudine in the treatment of HIV was investigated using density functional theory (DFT). The results showed that ONC acts as a donor and zidovudine as an acceptor, with charge transfer between the two. The analysis of various molecular properties indicated the stability of the drug-carrier interaction. The excited state analysis revealed a significant red shift in the zidovudine-ONC complex. Overall, the study demonstrated that ONC has potential as a carrier for zidovudine in HIV treatment.

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GLAND SURGERY (2022)

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UHRF1 promotes androgen receptor-regulated CDC6 transcription and anti-androgen receptor drug resistance in prostate cancer through KDM4C-Mediated chromatin modifications

Yingxue Gao et al.

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CANCER LETTERS (2021)

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Wenbo Pi et al.

Summary: The increasing demand for sustainable energy production has led to the development of efficient photocatalysts for water reduction to produce hydrogen. While polymeric carbon nitride (g-C3N4) has advantages such as low cost and thermal stability, a ternary composite of B-TiO2/MIL-53(Fe)/CN was fabricated for the first time to overcome its shortcomings and significantly improve photocatalytic activity for hydrogen evolution. This new composite shows enhanced charge carrier separation and transfer, leading to increased hydrogen production under visible and UV-visible light irradiations with the assistance of a co-catalyst.

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