Current Topics in Medicinal Chemistry - Volume 18, Issue 13, 2018

With the advancement of “proteomics” data and systems biology, new techniques are needed to meet the new era of drug discovery. Network theory is increasingly applied to describe complex biological systems, thus implying its essential roles in system-based drug design. In this review, we first summarized general network parameters used in describing biological systems, and then gave some recent applications of thes Read More

Antimicrobial resistance is increasing at an alarming rate and the number of new antibiotics developed and approved has decreased in the last decades, basically for economic and regulatory obstacles. Pathogenic bacteria that are resistant to multiple or all available antibiotics are isolated frequently. Hence, new antibacterial agents are urgently needed and antimicrobial peptides are being considered as a potential solution Read More

Screening and identifying a disease-specific novel drug target is the first step towards a rational drug designing approach. Due to the advent of high throughput data generation techniques, the protein search space has now exceeded 24,500 human protein coding genes, which encodes approximately 1804proteins. This work aims at mining out the relationship between target proteins, drugs, and diseases genes through Read More

Tuberculosis continues to remain as one of the leading causes of death worldwide, in spite of significant progress being made in the last twenty years through increased compliance to treatment. The current review gives an overview of the recent efforts made in the endeavor to identify novel inhibitors and promising drug targets for Mycobacterium tuberculosis with structure and ligand-based approaches along with bioin Read More

Quantitative Structure Activity Relationship (QSAR) is one of the widely used ligand based drug design strategies. Although a number of QSAR studies have been reported, debates over the limitations and accuracy of QSAR models are at large. In this review the applicability of various classes of molecular descriptors in QSAR has been explained. Protocol for QSAR model development and validation is presented. Here w Read More

Cancer has become one of the main leading causes of morbidity and mortality worldwide. One of the critical drawbacks of current cancer therapeutics has been the lack of the target-selectivity, as these drugs should have an effect exclusively on cancer cells while not perturbing healthy ones. In addition, their mechanism of action should be sufficiently fast to avoid the invasion of neighbouring healthy tissues by c Read More

Much interest has been paid in the last decade on molecular predictors of promiscuity, including molecular weight, log P, molecular complexity, acidity constant and molecular topology, with correlations between promiscuity and those descriptors seemingly being context-dependent. It has been observed that certain therapeutic categories (e.g. mood disorders therapies) display a tendency to include multi-target agents (i.e. Read More

Asthma is a complex, heterogeneous, airway inflammatory disorder broadly classified into atopic (IgE mediated) and non-atopic asthma. Monoclonal Antibodies (MAbs) and small chemical Protein- Protein Interaction Modulators (PPIMs) are targeted against interleukins (ILs), which play a critical role in asthma. Many MAbs are targeted against ILs and IgE. Anti IgE MAb (Omalizumab) and Anti IL- 5 MAbs (Mepolizumab, Res Read More

The serendipitous discovery of covalent inhibitors and their characteristic potency of inducing irreversible and complete inhibition in therapeutic targets have caused a paradigm shift from the use of non-covalent drugs in disease treatment. This has caused a significant evolution in the field of covalent targeting to understand their inhibitory mechanisms and facilitate the systemic design of novel covalent modifiers for ‘undrugg Read More

One of the fundamental challenges in designing drug molecule against a disease target or protein is to predict binding affinity between target and drug or small molecule. In this review, our focus will be on advancement in the field of protein-small molecule interaction. This review has been divided into four major sections. In the first section, we will cover software developed for protein structure prediction. This will include pr Read More