Some new diazo incorporated coumarin compounds were designed and synthesized to evaluate their anti-HIV activity. Overall, compounds were active against HIV at 100 μM. Additionally, no cytotoxic effect was observed at this concentration. The compound with 4-chlorobenzyl group indicated the best anti-HIV activity (52%). Docking studies using the later crystallographic data available for PFV inte...

Thromboembolic disease is caused by improper functioning of the blood coagulation process. The serine protease Factor Xa plays a central role in the coagulation cascade. FXa inhibitors have been identified to maintain a patient’s blood level within the therapeutic range and also shown to activate clotting over a much wider concentration range than thrombin in invitro assays. Predicting the bind...

In cruciferous vegetables such as broccoli, sulfur-rich isothiocyanates, most notably sulforaphane (SFN), has shown anti-cancer properties, including cell cycle regulation, inducing apoptosis, and metastasis. Sulforaphane is a natural antioxidant that regulates several signal transduction pathways controlling oxidative stress, cellular defense, cardiovascular disease. This paper attempts to elu...

Cardiac glycosides are group of natural products found to be effective against various cancers. The aim of this study is to propose a binding mode for different conformation of cardiac glycoside analogues to Na, K ATPase pump which is an important target for various cancer cell lines. Quantitative structure activity relationships model were developed with the cytotoxic activity (Expt. IC50) of ...

Nanotoxicokinetics is a subsection of the toxicology field that involves the study of kinetic displacement of nanoparticles (NPs) in an organism. Four different steps, namely absorption, distribution, metabolism and elimination (ADME), are involved in nanotoxicokinetics. However, only ADE will be covert in this mini review. Because of their size, NPs react differently than particulate matter la...

ADME in-silico methods have grown increasingly powerful over the past twenty years, driven by advances in machine learning and the abundance of high-quality training data generated by laboratory automation. Meanwhile, in the technology industry, deep-learning has taken o↵, driven by advances in topology design, computation, and data. The key premise of these methods is that the model is able to...

The automation of model building and model updating (autoQSAR) is an important step forward towards real-time small molecule drug discovery project support using the latest experimental data. We present here a simulation study using real company data of the behaviour of QSAR models over time. Three different global QSAR models, namely, human plasma protein binding, aqueous solubility and log D7...

Plant food bioactives (PFBs) offer immense health benefits with a greater scope for treating various life-threatening diseases and lifestyle disorders. Knowing their therapeutic potentials, lot of research works are being carried out on formulating PFBs-loaded nano delivery systems (NDSs) to enhance bioefficacy. However, limited information available the interactions occurring at nano-bio inter...