Medicinal plants are used from prehistoric time to cure various life-threatening bacterial diseases. Acorus calamus is an important medicinal plant widely used to cure gastrointestinal, respiratory, kidney and liver disorders. The objective of the current research was to investigate the interaction of major phytoconstituents of Acorus calamus with bacterial (6VJE) and fungal (1EA1) protein targets. Protein-ligand interactions were estimated using the AutoDock software, drug likeness was predicted by using the molinspiration server and toxicity was predicted with the swissADME and protox II servers. MD simulation of phytocompounds with the best profiles was done on the GROMACS software for 100 ns. Molecular docking results showed among all the selected major phytoconstituents, that ß-cadinene showed best binding interaction in complex with bacterial (6VJE) and fungal (1EA1) protein targets with binding energy -7.66 ± 0.1 and -7.73 ± 0.15 kcal mol-1, respectively. Drug likeness and toxicity predictions showed that ß-cadinene follows all rules of drug likeness and toxicity. MD simulation study revealed that ß-cadinene fit in binding pocket of bacterial and fungal targets and found to be stable throughout the duration of the simulation. Based on the observations from this in-silico study it is being proposed that ß-cadinene, a major phytocompound of Acorus calamus, can be considered for the treatment of bacterial and fungal infections since the study shows that it might be one of the compounds that contributes majorly to the plant's biological activity. This study needs in vitro and in vivo validation.Communicated by Ramaswamy H. Sarma.
Acorus , Anti-Infective Agents , Molecular Docking Simulation , Anti-Infective Agents/pharmacology , Computer Simulation , Software
The development of WO3 based photocatalysts has gained considerable attention across the world, especially in the realm of environmental remediation and energy production. WO3 has a band gap of 2.5- 2.7 eV that falls under the visible region and is thus a potential candidate to utilize in various photocatalytic processes. As an earth-abundant metal oxide, WO3 discovered in 1976 displayed excellent electronic and morphological properties, good stability, and enhanced photoactivity with diverse crystal phases. Also, it unveils non-toxicity, high stability in drastic conditions, biocompatibility, low cost, excellent hole mobility (10 cm2 V-1s-1), and tunable band gap. This review provides a comprehensive overview of the different properties of WO3 inclusive of crystallographic, electrical, optical, thermoelectrical, and ferroelectric properties. The different morphologies of WO3 based on dimensions were obtained by adopting different fabrication methods including inspecting their effects on the efficiency of WO3. Numerous strategies to construct an ideal photocatalyst such as engineering crystal facets, surface defects, doping, heterojunction formation explaining specifically type-II, Z-scheme, and S-scheme mechanisms with addition to carbonaceous based WO3 nanocomposites are summed up to explore the photocatalytic performance. The typical application of WO3 is deliberated in detail involving the role and efficiency of WO3 in pollutant degradation, CO2 photoreduction, and water splitting. Besides, other applications of WO3 as gas-sensor, bio-sensor, decomposition of VOCs, heavy metals ions adsorption, and antimicrobial property are also included. Moreover, the numerous aspects responsible for the high efficiency of WO3-based nanocomposites with their challenges, opportunities, and future aspects are summarized. Hopefully, this review may inspire researchers to explore new ideas to boost the production of clean energy for the next generation.
Nanocomposites , Oxides , Anti-Bacterial Agents , Catalysis
Succinic acid is a "hot molecule" identified by United States Department of Energy as a substitute for petrochemicals with great scope for its production from biomass. It is used as an intermediate for the production of a huge variety of everyday consumer products with an addressable market share of billions of dollars. Succinic acid and its derivatives are mainly used as pharmaceuticals, adhesives, solvents, intermediates for polymer synthesis, and food additives. Succinic acid is commercially produced from petrochemicals and there is a deficiency of economically viable catalytic processes for its large-scale production from biomass. Recently, a lot of biochemical routes have been devised to enhance its production from biomass resources, but such processes are time-consuming and involve tedious separation procedures. Therefore, this Review focuses on metal-based and metal-free heterogeneous catalytic routes for the synthesis of succinic acid from biomass derived products. The presence of uniform channels, cavities, active sites of various strengths, and the unique surface structure of the heterogeneous catalysts are a few of the interesting features that promote their use in industrial processes.
