Current Computer - Aided Drug Design - Volume 14, Issue 3, 2018

There has been a rapid surge in the research and exchange of ideas in various areas of chemistry such as organic, pharmaceutical, analytical, and medicinal chemistry. It is well recognized that heterocycles are vital components of many biochemical processes. Pharma industry comprises more than 75% of top selling drugs that are of heterocyclic origin. Among many diseases, cancer can be considered to be a dreaded disease t Read More

Background: Melanoma is the most aggressive type of skin cancer. Metastatic melanoma is extremely difficult to treat with current therapy methods such as surgery. On the other hand, it is a good opportunity to develop a radiopharmaceutical using a radionuclide such as Technetium (Tc) for diagnostic and Rhenium (Re) for therapeutic purposes. T3,4BCPP has been be used as a radioimaging agent for melanoma canc Read More

Introduction: Morbidity and mortality due to tuberculosis are rising steadily. Despite having efficient drugs and treatment protocols, microbial drug resistance often leads to treatment failure. Efforts to bring novel drugs to combat this menace are hampered by several issues including problems in gaining industry support, motivation and ethical issues clinical trials. Bedaquiline and Delaminid are the only novel drugs approved in t Read More

Introduction: In this paper, we have introduced a new atomic descriptor with Klopman index to determine the local reactive sites of the molecular systems during electrophilic, and nucleophilic attacks. This index, similar to other local reactivity descriptors but more advanced, has been used as a realistic descriptor to discover new aspects of molecular structure. Methods: Nonlinear Least Squares (NLLS) methods to define the pa Read More

Introduction: In the present research work, a pharmacophore based virtual screening was performed using Discovery Studio 2.1 for the discovery of some novel molecules as inhibitors of Squalene Synthase Enzyme, a key enzyme in cholesterol biosynthetic pathway. Methods: A quantitative pharmacophore HypoGen was generated and the best HypoGen had two ring aromatic and one hydrogen bond acceptor lipid features. Read More

Background: Genus Isodon (Lamiaceae) is a prolific source for bioactive terpenoids. Nowadays, people move towards natural products because of undesirable effects of chemotherapeutic drugs. Objective: In silico and in vitro approaches were attempted to screen bioactive terpenoids isolated from Isodon wightii with acetylcholinesterase and histone deacetylase3 receptors. Methods: Terpenoids such as abietic acid, oleanolic ac Read More

Background: Gefitinib (lressa) is the most prescribed drug, highly effective to treat nonsmall cell lung cancer; primarily it was considered that targeted therapy is a kinase inhibitor. The nonsmall cell lung cancer is caused by mutation in the Epithelial Growth Factor Receptor (EGFR) gene. Iressa works by blocking the EGFR protein that helps the cancer cell growth. EGFR protein has lead to the development of anticancer the Read More

Background: Drepanocytosis is a genetic blood disorder characterized by red blood cells that assume an abnormal, rigid, sickle shape. In the pathogenesis of vaso-occlusive crises of sickle cell disease, red blood cells bind to the endothelium and promote vaso-occlusion. At the surface of these sickle red blood cells, the overexpressed protein Lutheran strongly interacts with the Laminin 511/521. The aim of this study is to i Read More