Current Topics in Medicinal Chemistry - Volume 18, Issue 20, 2018

Background: To carry out wide range of cellular functionalities, proteins often associate with one or more proteins in a phenomenon known as Protein-Protein Interaction (PPI). Experimental and computational approaches were applied on PPIs in order to determine the interacting partners, and also to understand how an abnormality in such interactions can become the principle cause of a disease. Objective: This review aim Read More

The enormous quantity of publicly available active chemical ligand and biological receptor data knowledge allows scientists to retreat several open questions by the analysis and systematic integration of these complex unique data. Systems biology plays a crucial role through the constructive alignment of bio-physiochemical monitoring of gene, protein along with metabolites from the complex data. Further, it integrates inform Read More

The conventional way of characterizing a disease consists of correlating clinical symptoms with pathological findings. Although this approach for many years has assisted clinicians in establishing syndromic patterns for pathophenotypes, it has major limitations as it does not consider preclinical disease states and is unable to individualize medicine. Moreover, the complexity of disease biology is the major challenge in t Read More

Protein-ligand interaction is an imperative subject in structure-based drug design and protein function prediction process. Molecular docking is a computational method which predicts the binding of a ligand molecule to the particular receptor. It predicts the binding pose, strength and binding affinity of the molecules using various scoring functions. Molecular docking and molecular dynamics simulations are widely used in comb Read More

Application of computational tools and techniques has emerged as an invincible instrument to unravel the structure-function relationship and offered better mechanistic insights in the designing and development of new drugs along with the treatment regime. The use of in silico tools equipped modern chemist with armamentarium of extensive methods to meticulously comprehend the structural tenacity of receptor-li Read More

Background: Zika is a worldwide pandemic dreadful viral transmission through Aedes mosquito vector. It significantly causes fever, joint pain or rash, and conjunctivitis. Pregnant mothers suffering from Zika viral infection may have fetal abnormalities due to severe neurological problems, characterized by microcephaly along with Guillain-Barré syndrome, issuing ZIKV a major public health concern as declared by the World Read More

The intertwining of chemoinformatics with artificial intelligence (AI) has given a tremendous fillip to the field of drug discovery. With the rapid growth of chemical data from high throughput screening and combinatorial synthesis, AI has become an indispensable tool for drug designers to mine chemical information from large compound databases for developing drugs at a much faster rate as never before. The application Read More

Metabolomics is an analytical approach to metabolism and involves quantitative and comparative analysis of low-molecular-weight metabolites in body fluids or cellular/tissues extracts. Owing to its ability to reveal disease-specific metabolic patterns or metabolic changes produced in response to a therapeutic intervention; it is gaining widespread applications virtually in all aspects of biomedical and pharmaceutical research per Read More