New 2,4-disubstituted 1,5-benzodiazepine derivatives containing different functional groups have been synthesized and screened for their antibacterial activity. The 2,4-disubstituted 1,5benzodiazepine derivatives were synthesized by reacting substituted chalcones synthesized using aldol condensation with o-phenylenediamine. QSAR studies of synthesized derivatives were performed. QSAR equation s...

This study aims at the evaluation of available QSAR/QSPR models for PFAS and highlights gaps defines further challenges related to applying computational methods predicting activity properties PFAS.

This study explored a series of reported 5-lipoxygenase-activating protein (FLAP) inhibitors to understand their structural requirements and identify potential new inhibitor scaffolds through automated unbiased procedures. Docking studies have revealed that binding affinity can be influenced by several key interactions with Phe114 Lys116 from chain B Val21, Phe25, His28 Lys29 C in the FLAP-bind...

objective(s): the structure- activity relationship of a series of 36 molecules, showing l-type calcium channel blocking was studied using a qsar (quantitative structure–activity relationship) method. materials and methods: structures were optimized by the semi-empirical am1 quantum-chemical method which was also used to find structure-calcium channel blocking activity trends. several types of d...

3D-QSAR approach has been widely applied and proven to be useful in the case where no reliable crystal structure of the complex between a biologically active molecule and the receptor is available. At the same time, however, it also has highlighted the sensitivity of this approach. The main requirement of the traditional 3D-QSAR method is that molecules should be correctly overlaid in what is a...

The antiviral drugs that inhibit human immunodeficiency virus (HIV) entry to the target cells are already in different phases of clinical trials. They prevent viral entry and have a highly specific mechanism of action with a low toxicity profile. Few QSAR studies have been performed on this group of inhibitors. This study was performed to develop a quantitative structure-activity relationship (...

Cardiovascular diseases are the leading cause of morbidity in many countries worldwide. Antiplatelet therapy has been successful in reducing mortality and morbidity in cardiovascular diseases. Because inflammation is central to atherothrombosis, agents with both antiinflammatory and antithrombotic properties may be critical to preventing the considerable morbidity and mortality associated with ...

Multiple regression analysis is a basic statistical tool used for QSAR studies in drug design. However, there is a risk or arriving at fortuitous correlations when too many variables are screened relative to the number of available observations. In this regard, a critical distinction must be made between the number of variables screened for possible correlation and the number which actually app...

The objective of this study is to identify novel HIV-1 integrase (IN) inhibitors. Here, shape-based screening and QSAR have been successfully implemented to identify the novel inhibitors for HIV-1 IN, and in silico validation is performed by docking studies. The 2D QSAR model of benzodithiazine derivatives was built using genetic function approximation (GFA) method with good internal (cross-val...

Predicting toxicity quantitatively, using Quantitative Structure Activity Relationships (QSAR), has matured over recent years to the point that the predictions can be used to help identify missing comparison values in a substance's database. In this manuscript we investigate using the lethal dose that kills fifty percent of a test population (LD₅₀) for determining relative toxicity of a number ...