Melatonin is a natural hormone from the pineal gland that regulates the sleep-wake cycle. We examined the structure and physico-chemical properties of melatonin using electronic structure methods and molecular-mechanics tools. Density functional theory (DFT) was used to optimise the ground-state geometry of the molecule from frontier molecular orbitals, which were analysed using the B3LYP functional. As its electrons interacted with electromagnetic radiation, electronic excitations between different energy levels were analysed in detail using time-dependent DFT with CAM-B3LYP orbitals. The results provide a wealth of information about melatonin's electronic properties, which will enable the prediction of its bioactivity. Molecular docking studies predict the biological activity of the molecules against the coronavirus2 protein. Excellent docking scores of −7.28, −7.20, and −7.06 kcal/mol indicate that melatonin can help to defend against the viral load in vulnerable populations. Hence it can be investigated as a candidate drug for the management of COVID.
Advancements in renewable energy technology have been a hot topic in the field of photoresponsive materials for a sustainable community. Organic compounds that function as photoswitches is being researched and developed for use in a variety of energy storage systems. Azobenzene photoswitches can be used to store and release solar energy in solar thermal fuels. This review draws out the significance of azobenzene as photoswitches and its recent advances in solar thermal fuels. The recent developments of nano carbon templated azobenzene, their interactions and the effect of substituents are highlighted. The review also introduces their applications in solar thermal fuels and concludes with the challenges and future scope of the material. The advancements of solar thermal fuels with cost effective and desired optimal properties can be explored by scientists and engineers from different technological backgrounds.
Detection and treatment of cancer have been demanding areas with the increase in cancer and malignant diseases across the globe. Photodynamic therapy is a multi‐step treatment procedure using photosensitizers as a drug in the presence of light. Photosensitizers anchored on different nanomaterials through covalent and non‐covalent interactions contribute significantly to photodynamic therapy. Nanoparticles have been employed as promising carriers to transport photosensitizers to the target cells. Photosensitizer functionalized nanoparticles are more effective in terms of stability and water solubility than bare ones. This review is a brief account of different types of nanoparticles functionalized on photosensitizers currently used for photodynamic therapy. We have focused on photosensitizer anchored organic, inorganic, and carbon‐based nanomaterials, which can be effectively used in photodynamic therapy.
The designing of a dye sensitised solar cell (DSSC) is one of the frontiers in harvesting solar energy as it provides an alternative to economic photovoltaic devices with increased efficiency. In this manuscript, we report a new methodology using experimental and theoretical data for the evaluation of the photosensitiser activity of organic dyes using theoretical simulations and experimental cell efficiency data. As a representative example, we designed a series of 54 novel pyrazole derivatives which are subjected to TD-DFT simulations (CAM-B3LYP/6-311G++ (2d, p)) and photovoltaic modelling. Data from computational simulations, as well as known experimental cells, are used for the calculation of photovoltaic efficiency. We selected pyrazole derivatives because of its proven use in DSSC as an effective dopant in a blended polymer electrolyte in nanocrystalline DSSC. Fine-tuning with the effect of substitution and with the π spacers at the ortho, meta and para positions for −OCH3, −OH, −CHO, −NO2 respectively were done. Enhanced efficiency of 7.439% was observed as compared to the standard cell of efficiency of 5.530%. An increase in efficiency was not observed with the effect of π spacers. The newly designed dyes demonstrate desirable energetic and spectroscopic parameter that can lead to efficient metal-free organic dye sensitiser for DSSC’s. The main advantage of this strategy is the incorporation of both simulated and experimental data. It will reduce the possible errors from the simulations and also, helps in performing time-consuming experimental studies.
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