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In this study, density functional theory (DFT) calculations were initially conducted to explore the molecular structure, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), LUMO-HOMO energies, as well as the excited states of new piperazine derivatives using the CAM-B3LYP/Def2TZV level of theory. Detailed quantum molecular descriptors for the compounds, including ionization potential (IP), electron affinities (EA), hardness (η), softness (S), electronegativity (μ), electrophilic index (ω), electron-donating power (ω−), electron accepting power (ω+), and energy gap (Eg), were calculated. The chemical properties and bioactivity of these compounds, such as molecular weight, lipophilicity, number of hydrogen bond (HB) donors and acceptors, molar refractivity, polarity, solubility, flexibility and saturation, were also investigated. Subsequently, a molecular docking study was performed to identify effective compounds that could act as strong inhibitors against Parkinson's Disease. The Michaelis-Menten constant (Km) was determined using the CAM-B3LYP/Def2TZV level of theory. The binding energy between the protein with ID:5CGJ and the organic compounds demonstrated excellent binding affinity. Therefore, the structures: 4-(4-methylpiperazin-1-yl)-4-oxo-N-(4-sulfamoylphenyl)butanamide (21), N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-4-(morpholinomethyl) benzamide (22), cаn bе usеd for potential application аgаinst Parkinson's Disease. [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]

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]