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Metal‐organic frameworks (MOFs) have emerged as versatile materials with exceptional properties, including high porosities, large surface areas, and remarkable stabilities, making them attractive for various applications. MOF‐5 stands out for its thermal stability and surface area, making it promising for diverse applications, including drug delivery and gas adsorption. This study explores the potential of amino acid MOF (AA‐MOF) composites, integrating phenylalanine, tryptophan, and tyrosine, for selective CO2 and CH4 adsorption using grand canonical Monte Carlo (GCMC) simulations. The impact of amino acid composition and spatial arrangement within MOF‐5 on selective CO2 and CH4 adsorption performance have been investigated. The results indicate that tryptophan‐MOF‐5 exhibits the highest CO2 uptake due to the interaction between CO2 and tryptophan, while phenylalanine‐MOF‐5 demonstrated the lowest affinity for gas adsorption. Radial distribution function (RDF) analysis reveals distinct gas distribution patterns within the composites, with tryptophan playing a dominant role in gas adsorption. Additionally, analysis of total energy, enthalpy of adsorption, and Henry's coefficient provide insights into the thermodynamic aspects of gas adsorption onto AA‐MOF composites. This study enhances the understanding of the fundamental mechanisms underlying CO2 and CH4 selective adsorption in amino acid MOF composites, facilitating the development of efficient gas separation technologies. [ABSTRACT FROM AUTHOR]

The ever-increasing consumption of fossil fuels to meet up with the global economic and industrial energy needs has led to climatic change due to uncontrollable emission of a major greenhouse gas (CO2). As a way of mitigating the amount of CO2 in the atmosphere, search for effective and efficient solid adsorbent has been at the front burner of current scientific research. A class of solid adsorbent known as metal organic frameworks (MOFs) have demonstrated immense potentials for CO2 adsorption due to its porous, high thermal and chemical stability, high versatility and ease of production. Upon functionalization, the adsorption efficiency of this class of materials was found to improve tremendously. In this review, the CO2 capture and sequestration potentials of three MOFs (UiO-66, HKUST-1, and MOF-5) and their composites were investigated in the search for economical, stable, and highly selective novel adsorbents for CO2 adsorption. [ABSTRACT FROM AUTHOR]

Hepatocellular carcinoma is the fourth most common cause of cancer related fatality globally and has constituted a serious health care burden owing to dearth of effective systemic chemotherapeutic agents against this disease. In this study, a set of bioactive compounds with proven anticancer activities against HepG2 cell lines were subjected to theoretical investigations via the use of QSAR modelling, molecular docking simulation, ADMET and drug-likeness evaluation. The validated QSAR model (R2 = 0.94, R²Adj = 0.93, Q2 LOO = 0.91, R²Pred = 0.81) revealed the predominant influence of ZMIC2 descriptor on the chemotherapeutic properties of the compounds. Optimization of the anticancer property of the most active compound (template) through its structural modification guided by ZMIC2 descriptor in the model led to the design of more potent analogues; G-1, G-2, and G-3 with predicted IC50 value of 9.77 µM, 2.45 µM, and 5.50 µM, respectively. Molecular docking investigation of the designed ligands against the active sites of Aurora B kinase, the protein target found to be strongly involved in hepatocarcinogenesis, reveals that G-1, G-2, and G-3 bind with ΔG value of -8.0 kcal/mol, -7.8 kcal/mol, and - 7.7 kcal/mol, respectively. These values are higher and better compared to -7.5 kcal/mol recorded for the template molecule. Also, insilico drug-likeness and ADMET assessment of the novel ligands revealed that they possess good oral bioavailability, excellent pharmacokinetic and toxicity profiles. However, further invivo and invitro studies are required on the designed drug candidates to validate these claims. [ABSTRACT FROM AUTHOR]