Design, synthesis, molecular dynamics simulation, MM/GBSA studies and kinesin spindle protein inhibitory evaluation of some 4-aminoquinoline hybrids.

The discovery of novel chemotherapeutic agents is always challenging for researchers in industry and academia. Among the recent promising anticancer therapeutic targets, an important modulatory factor in mitosis is the expression of the kinesin family motor protein (Eg5). In terms of chemotherapy treatment, mitosis has gained significant attention due to its role as one of the biological processes that can be intervened in it.

Elucidation of infection asperity of CT scan images of COVID-19 positive cases: A Machine Learning perspective.

Owing to the profoundly irresistible nature of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) infection, an enormous number of individuals halt in the line for Computed Tomography (CT) scan assessment, which overburdens the medical practitioners, radiologists, and adversely influences the patient's remedy, diagnosis, as well as restraint the epidemic. Medical facilities like intensive care systems and mechanical ventilators are restrained due to highly infectious diseases. It turns out to be very imperative to characterize the patients as per their asperity levels.

Graph Convolutional Capsule Regression (GCCR): A Model for Accelerated Filtering of Novel Potential Candidates for SARS-CoV-2 based on Binding Affinity.

Background: There has been a growing interest in discovering a viable drug for the new coronavirus (SARS-CoV-2) since the beginning of the pandemic. Protein-ligand interaction studies are a crucial step in the drug discovery process, as it helps us narrow the search space for potential ligands with high drug-likeness. Derivatives of popular drugs like Remdesivir generated through tools employing evolutionary algorithms are usually considered potential candidates.

Mechanistic basis of staphylococcal interspecies competition for skin colonization.

Staphylococci, whether beneficial commensals or pathogens, often colonize human skin, potentially leading to competition for the same niche. In this multidisciplinary study we investigate the structure, binding specificity, and mechanism of adhesion of the Aap lectin domain required for skin colonization and compare its characteristics to the lectin domain from the orthologous adhesin SasG. The Aap structure reveals a legume lectin-like fold with atypical architecture, showing specificity for N-acetyllactosamine and sialyllactosamine.

COVID-19-The Role of Artificial Intelligence, Machine Learning, and Deep Learning: A Newfangled.

The absolute previously infected novel coronavirus (COVID-19) was found in Wuhan, China, in December 2019. The COVID-19 epidemic has spread to more than 220 nations and territories globally and has altogether influenced each part of our day-to-day lives. As of 9th March 2022, a total aggregate of 44,78,82,185 (60,07,317) contaminated (dead) COVID-19 cases were accounted for all over the world.