Novel Ag/Vit B3-MOF: A Proficient and Sustainable Approach, Photocatalytic Activity, and Molecular Docking Validation as HIV Replication Inhibitor

IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED
Mahmoud Tarek, Gehad E. Said, Abdulrahman A. Almehizia, Mohamed A. Al-Omar, Ahmed M. Naglah, Tamer K. Khatab
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Abstract

Ag-Vit B3/MOF, or porous silver-based organic framework, was synthesized in this study via a one-step solvothermal process. The produced photocatalyst was thoroughly characterized using a variety of analytical methods, including FT-IR, UV–Vis, XRD, SEM, EDX, TEM, XPS, and BET analysis, in order to assess its crystal structure and shape. Under xenon lamp irradiation, the produced catalyst's photocatalytic activity was tested using alizarine red S dye (ARS), an organic pollutant. Measurements of photocatalytic activity suggest that the photocatalyst may effectively destroy the organic ARS dye. Photocatalysis might degrade 99% of the dye in 90 min. Ag-Vit B3/MOF has a bandgap energy of 2.8 eV according to DFT and UV–vis spectrum studies. It has a conduction band (CB) potential of −4.69 eV and a valence band (VB) potential of −1.94 eV. Our findings demonstrate that the Ag-Vit B3/MOF photocatalyst is an effective and sustainable photocatalyst for the in situ degradation of ARS dye from industrial wastewater, with the maximum photostability lasting up to five cycles. The Ag-Vit B3/MOF complex was attached to the RNA at the HIV frameshift site and evaluated as a potential inhibitor of HIV replication. Compared to reference compounds such as dolutegravir and nevirapine, the Ag/Vit B3-MOF exhibited strong binding affinity (E-score greater than − 10 kcal/mol). Additionally, the Ag-MOF showed promising interactions with both reverse transcriptase and integrase enzymes, suggesting its potential as a potent inhibitor of HIV replication.

Abstract Image

新型Ag/Vit B3-MOF:一种高效和可持续的方法,光催化活性,以及作为HIV复制抑制剂的分子对接验证
本研究通过一步溶剂热法合成了Ag-Vit B3/MOF,即多孔银基有机骨架。利用FT-IR、UV-Vis、XRD、SEM、EDX、TEM、XPS、BET等多种分析方法对制备的光催化剂进行了全面表征,以评估其晶体结构和形状。在氙灯照射下,用有机污染物茜素红S染料(ARS)测试了催化剂的光催化活性。光催化活性的测量表明,光催化剂可以有效地破坏有机ARS染料。光催化可在90分钟内降解99%的染料。Ag-Vit B3/MOF的带隙能量为2.8 eV。导电带(CB)电位为- 4.69 eV,价带(VB)电位为- 1.94 eV。研究结果表明,Ag-Vit B3/MOF光催化剂是一种有效且可持续的光催化剂,可用于工业废水中ARS染料的原位降解,其最大光稳定性可达5次循环。Ag-Vit B3/MOF复合物附着在HIV移码位点的RNA上,并被评估为HIV复制的潜在抑制剂。Ag/Vit B3-MOF与dolutegravir和nevirapine等参比化合物相比,具有较强的结合亲和力(E-score大于−10 kcal/mol)。此外,Ag-MOF显示出与逆转录酶和整合酶有希望的相互作用,这表明它可能是一种有效的HIV复制抑制剂。
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来源期刊
Applied Organometallic Chemistry
Applied Organometallic Chemistry 化学-无机化学与核化学
CiteScore
7.80
自引率
10.30%
发文量
408
审稿时长
2.2 months
期刊介绍: All new compounds should be satisfactorily identified and proof of their structure given according to generally accepted standards. Structural reports, such as papers exclusively dealing with synthesis and characterization, analytical techniques, or X-ray diffraction studies of metal-organic or organometallic compounds will not be considered. The editors reserve the right to refuse without peer review any manuscript that does not comply with the aims and scope of the journal. Applied Organometallic Chemistry publishes Full Papers, Reviews, Mini Reviews and Communications of scientific research in all areas of organometallic and metal-organic chemistry involving main group metals, transition metals, lanthanides and actinides. All contributions should contain an explicit application of novel compounds, for instance in materials science, nano science, catalysis, chemical vapour deposition, metal-mediated organic synthesis, polymers, bio-organometallics, metallo-therapy, metallo-diagnostics and medicine. Reviews of books covering aspects of the fields of focus are also published.
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