Virtual screening and molecular dynamics simulation study of plant protease inhibitors against SARS-CoV-2 envelope protein.

Due to the outbreak of a new strain of pandemic coronavirus, there is a huge loss of economy and health. In 2021, some vaccines are recommended as emergency licensed vaccines to protect against the virus, and efforts are continuously ongoing to evaluate the vaccine safety measures for licensed vaccines. Recently, there was an increase in the cases of a new variant of coronavirus (omicron). Envelope protein plays an important role in virus packaging and assembly. If viral assembly is blocked, there is less chance of spreading the infection to another cell.In the present study, the plant protease inhibitors (PPIs) were screened against the envelope protein of SARS CoV 2. The structures were downloaded from the protein data bank. The plant protease inhibitors cystatin-I, Eravatmin, squash, Kunitz, Bowman-Birk, Alpha-amylase inhibitors, and potato serine protease inhibitors were screened and out of them Kunitz, alpha-amylase, and squash protease inhibitors have shown maximum binding energy. The molecular dynamics simulation was performed for docked complexes showing the lowest binding energy by NMA (normal mode analysis) to visualize the motion and stability of complexes. These plant-based protease inhibitors are a good target to fight against the new emerging strain of coronavirus because plant extracted compounds are natural and there is fewer side effect than synthetic compounds.

Integrins and proximal signaling mechanisms in cardiovascular disease.

Integrins are heterodimeric cell-surface molecules, which act as the principle mediators of molecular dialog between a cell and its extracellular matrix environment. In addition to their structural functions, integrins mediate signaling from the extracellular space into the cell through integrin-associated signaling and adaptor molecules such as FAK (focal adhesion kinase), ILK (integrin-linked kinase), PINCH (particularly interesting new cysteine-histidine rich protein) and Nck2 (non-catalytic (region of) tyrosine kinase adaptor protein-2). Via these molecules, integrin signaling tightly and cooperatively interacts with receptor tyrosine kinases (RTKs) signaling to regulate survival, proliferation and cell shape as well as polarity, adhesion, migration and differentiation. In the heart and blood vessels, the function and regulation of these molecules can be partially disturbed and thus contribute to cardiovascular diseases such as cardiac hypertrophy and atherosclerosis. In this review, we discuss the primary mechanisms of action and signaling of integrins in the cardiac and vascular system in normal and pathological states, as well as therapeutic strategies for targeting these systems (1).