In the past two decades, the world has faced several infectious disease outbreaks. Ebola, Influenza A (H1N1), SARS, MERS, and Zika virus have had a massive global impact in terms of economic disruption, the strain on local and global public health. Most recently, the global outbreak of novel coronavirus 2019 (SARS-CoV-2) that causes COVID-19 is a newly discovered virus from the coronavirus family in Wuhan city, China, known to be a great threat to the public health systems. As of 15 April 2020, The Johns Hopkins University estimated that the COVID-19 affected more than two million people, resulting in a death toll above 130,000 around the world. Infected people in Europe and America correspond about 40% and 30% of the total reported cases respectively. At this moment only few Asian countries have controlled the disease, but a second wave of new infections is expected. Predicting inhibitor and target to the COVID-19 is an urgent need to protect human from the disease. Therefore, a protocol to identify anti-COVID-19 candidate based on computer-aided drug design is urgently needed. Thousands of compounds including approved drugs and drugs in the clinical trial are available in the literature. In practice, experimental techniques can measure the time and space average properties but they cannot be captured the structural variation of the COVID-19 during the interaction of inhibitor. Computer simulation is particularly suitable to complement experiments to elucidate conformational changes at the molecular level which are related to inhibition process of the COVID-19. Therefore, computational simulation is essential tool to elucidate the phenomenon. The structure-based virtual screening computational approach will be used to filter the best drugs from the literature, the investigate the structural variation of COVID-19 with the interaction of the best inhibitor is a fundamental step to design new drugs and vaccines which can combat the coronavirus. This mini-review will address novel coronavirus structure, mechanism of action, and trial test of antiviral drugs in the lab and patients with COVID-19.

Charge transport properties of thiophene, thiazole and thiazolothiazole based oligomers have been studied using electronic structure calculations. The charge transport parameters such as charge transfer integral and site energy are calculated through matrix elements of Kohn-Sham Hamiltonian. The reorganization energy for the presence of excess positive and negative charges and rate of charge transfer calculated from Marcus theory are used to find the mobility of charge carriers. The effect of structural fluctuations on charge transport was studied through the polaron hopping model. Theoretical results show that for the studied oligomers, the charge transfer kinetics follows the static non-Condon effect and the charge transfer decay at particular site is exponential, non-dispersive and the rate coefficient is time independent. It has been observed that the thiazole derivatives have good hole and electron mobility.

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Conformational structural changes of Aβ1–40 and Aβ1–42 monomers during the interaction of Cu2+ and Zn2+ metal ions.