3D-QSAR based computational screening of potent ligands against L-type calcium channel (LTCC) protein structure for iron overload in β-thalassemia.

Excessive body iron, also known as iron overload, occurs in thalassaemia patients who require blood transfusions. Iron overload causes iron accumulation in a variety of tissues, particularly in the liver, brain, heart, and endocrine tissues. Arrhythmias, dilated cardiomyopathy, and diastolic failure are caused by elevated cardiac iron levels.

Applications of QSAR study in drug design of tubulin binding inhibitors.

New drug discovery is recognized as a complicated, costly, time-consuming, and difficult process. Computer-aided drug discovery has developed as a potent and promising method for faster, cheaper, and more effective drug creation. Recently, the rapid rise of computational methods for drug discovery, including anticancer medicines, had a substantial and exceptional impact on anticancer drug design, as well as providing beneficial insights into the field of cancer therapy.

Linking co-expression modules with phenotypes.

The method for quantifying the association between co-expression module and clinical trait of interest requires application of dimensionality reduction to summaries modules as one dimensional (1D) vector. However, these methods are often linked with information loss. The amount of information lost depends upon the percentage of variance captured by the reduced 1D vector.

LCN2-Fungal siderophore-iron binding and uptake leads to oxidative stress and cell death in hepatocellular carcinoma cell line HepG2.

Microorganisms produce non-ribosomal peptides called siderophores for the purpose of iron acquisition. Mammalian immune system is well-known for producing small secretory proteins called lipocalins upon bacterial infection. These proteins sequester siderophores produced by invading bacterial pathogens rendering them unable to acquire iron from the host.

A Drug Repurposing Approach to Identify Therapeutics by Screening Pathogen Box Exploiting SARS-CoV-2 Main Protease.

Coronavirus disease-19 (COVID-19) is caused by severe acute respiratory syndrome coronavirus -2 (SARS-CoV-2) and is responsible for a higher degree of morbidity and mortality worldwide. There is a smaller number of approved therapeutics available to target the SARS-CoV-2 virus, and the virus is evolving at a fast pace. So, there is a continuous need for new therapeutics to combat COVID-19.

analysis of comparative affinity of phytosiderophore and bacillibactin for iron uptake by YSL15 and YSL18 receptors of .

Iron is an important micronutrient for plant growth and development. In the case of , iron is made available primarily with the help of iron chelators called phytosiderophores i.e.

Designing Self-Inhibitory fusion peptide analogous to viral spike protein against novel severe acute respiratory syndrome (SARS-CoV-2).

COVID-19 is a highly contagious viral infection caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which is declared pandemic by the World Health Organization (WHO). The spike protein of SARS-CoV-2 is a key component playing a pivotal role in facilitating viral fusion as well as release of genome into the host cell. Till date there is no clinically approved vaccine or drug available against Covid-19.

Deciphering foot-and-mouth disease (FMD) virus-host tropism.

The pattern of interactions between foot and mouth disease (FMD) viral protein 1 (VP1) with susceptible and resistant host integrins were deciphered. The putative effect of site-directed mutation on alteration of interaction is illustrated using predicted and validated 3D structures of VP1, mutated VP1 and integrins of , and . Strong interactions were observed between FMDV-VP1 protein motifs at conserved tripeptide, Arg-Gly-Asp RGD and at domain SIPLQ in alpha-integrin of Notably, site-directed mutation in FMDV-VP1 protein led to complete loss of interaction between FMD-VP1 protein and integrin, which confirmed the active role of arginine-glycine-aspartic acid (RGD) domain.