In-Silico Lead Druggable Compounds Identification against SARS COVID-19 Main Protease Target from In-House, Chembridge and Zinc Databases by Structure-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations.

Pharmacological strategies to lower the viral load among patients suffering from severe diseases were researched in great detail during the SARS-CoV-2 outbreak. The viral protease Mpro (3CLpro) is necessary for viral replication and is among the main therapeutic targets proposed, thus far. To stop the pandemic from spreading, researchers are working to find more effective Mpro inhibitors against SARS-CoV-2. The 33.8 kDa Mpro protease of SARS-CoV-2, being a nonhuman homologue, has the possibility of being utilized as a therapeutic target against coronaviruses. To develop drug-like compounds capable of preventing the replication of SARS-main CoV-2's protease (Mpro), a computer-aided drug design (CADD) approach is extremely viable. Using MOE, structure-based virtual screening (SBVS) of in-house and commercial databases was carried out using SARS-CoV-2 proteins. The most promising hits obtained during virtual screening (VS) were put through molecular docking with the help of MOE. The virtual screening yielded 3/5 hits (in-house database) and 56/66 hits (commercial databases). Finally, 3/5 hits (in-house database), 3/5 hits (ZINC database), and 2/7 hits (ChemBridge database) were chosen as potent lead compounds using various scaffolds due to their considerable binding affinity with Mpro protein. The outcomes of SBVS were then validated using an analysis based on molecular dynamics simulation (MDS). The complexes' stability was tested using MDS and post-MDS. The most promising candidates were found to exhibit a high capacity for fitting into the protein-binding pocket and interacting with the catalytic dyad. At least one of the scaffolds selected will possibly prove useful for future research. However, further scientific confirmation in the form of preclinical and clinical research is required before implementation.

Harvesting Energy from Ocean: Technologies and Perspectives

The optimal utilization of renewable energies is a crucial factor toward the realization of sustainability and zero carbon in a future energy system. Tidal currents, waves, and thermal and salinity gradients in the ocean are excellent renewable energy sources. Ocean tidal, osmotic, wave, and thermal energy sources have yearly potentials that exceed the global power demand of 22,848 TWh/y. This paper extensively reviews the technologies related to energy harvesting from waves, tidal, ocean thermals, and the salinity gradient. Moreover, the socio-economic, social, and environmental aspects of the above technologies are also discussed. This paper provides a better picture of where to invest in the future energy market and highlights research gaps and recommendations for future research initiatives. It is expected that a better insight into ocean energy and a deep understanding of various potential devices can lead to a broader adoption of ocean energy. It is also clear that further research into control strategies is needed. Policy makers should provide financial support for technologies in the demonstration stage and employ road mapping to accelerate the cost and risk reductions to overcome economic hurdles. To identify traditional and online sources on the topic, the authors used electronic databases and keyword searching approaches. Among them, the International Renewable Energy Agency data were the primary database utilized to locate sources.