Beyond Conventional Drug Design: Exploring the Broad-Spectrum Efficacy of Antimicrobial Peptides.

In the fight against pathogenic infections, antimicrobial peptides (AMPs) constitute a novel and promising class of compounds that defies accepted drug development conventions like Lipinski's rule. AMPs are remarkably effective against a variety of pathogens, including viruses, bacteria, parasites, and fungi. Their effectiveness, despite differing from traditional drug-like properties defies accepted standards.

Microbial mysteries: Staphylococcus aureus and the enigma of carcinogenesis.

Staphylococcus aureus, a common human pathogen, has long been the focus of scientific investigation due to its association with various infections. However, recent research has unveiled a tantalizing enigma surrounding this bacterium and its potential involvement in carcinogenesis. Chronic S.

Integrating biocomputational techniques for Breast cancer drug discovery via the HER-2, BCRA, VEGF and ER protein targets.

Computational modelling remains an indispensable technique in drug discovery. With myriad of high computing resources, and improved modelling algorithms, there has been a high-speed in the drug development cycle with promising success rate compared to the traditional route. For example, lapatinib; a well-known anticancer drug with clinical applications was discovered with computational drug design techniques.

Protein-protein interaction and interference of carcinogenesis by supramolecular modifications.

Protein-protein interactions (PPIs) are essential in normal biological processes, but they can become disrupted or imbalanced in cancer. Various technological advancements have led to an increase in the number of PPI inhibitors, which target hubs in cancer cell's protein networks. However, it remains difficult to develop PPI inhibitors with desired potency and specificity.

Identification of HER2 inhibitors from curcumin derivatives using combination of screening and molecular dynamics simulation.

Breast cancer remains a major world health challenge in women. Some Breast cancers are human epidermal growth factor receptor 2 (HER2) positive. Since this protein promotes the growth of cancer cells, it remains a therapeutic target for novel drugs.

Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices.

The continuous approval of covalent drugs in recent years for the treatment of diseases has led to an increased search for covalent agents by medicinal chemists and computational scientists worldwide. In the computational parlance, molecular docking which is a popular tool to investigate the interaction of a ligand and a protein target, does not account for the formation of covalent bond, and the increasing application of these conventional programs to covalent targets in early drug discovery practice is a matter of utmost concern. Thus, in this comprehensive review, we sought to educate the docking community about the realization of covalent docking and the existence of suitable programs to make their future virtual-screening events on covalent targets worthwhile and scientifically rational.