In silico methods and tools for drug discovery
In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …
develop new drugs, but the process from lead identification to clinical trials takes more than …
Combating tigecycline resistant Acinetobacter baumannii: A leap forward towards multi-epitope based vaccine discovery
Global emergence of Tigecycline resistant Acinetobacter baumannii (TRAB) is on the
horizon and poses a very serious threat to human health. There is a pressing demand for …
horizon and poses a very serious threat to human health. There is a pressing demand for …
Influence of extraction technology on rapeseed oil functional quality: a study on rapeseed polyphenols
Extraction technology can influence the vegetable oil functional quality. Polyphenols in
rapeseed oil have been proved to be beneficial for cardiovascular health. In this study, we …
rapeseed oil have been proved to be beneficial for cardiovascular health. In this study, we …
Molecular dynamics simulation framework to probe the binding hypothesis of CYP3A4 inhibitors
YS Kiani, KE Ranaghan, I Jabeen… - International Journal of …, 2019 - mdpi.com
The Cytochrome P450 family of heme-containing proteins plays a major role in catalyzing
phase I metabolic reactions, and the CYP3A4 subtype is responsible for the metabolism of …
phase I metabolic reactions, and the CYP3A4 subtype is responsible for the metabolism of …
Visualizing protein–ligand binding with chemical energy-wise decomposition (CHEWD): Application to ligand binding in the kallikrein-8 S1 Site
S Raza, KE Ranaghan, MW van der Kamp… - Journal of Computer …, 2019 - Springer
Abstract Kallikrein-8, a serine protease, is a target for structure-based drug design due to its
therapeutic potential in treating Alzheimer's disease and is also useful as a biomarker in …
therapeutic potential in treating Alzheimer's disease and is also useful as a biomarker in …
Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach
S Ashraf, KE Ranaghan, CJ Woods, AJ Mulholland… - Scientific Reports, 2021 - nature.com
Aurora kinase B plays an important role in the cell cycle to orchestrate the mitotic process.
The amplification and overexpression of this kinase have been implicated in several human …
The amplification and overexpression of this kinase have been implicated in several human …
Computational design of prospective molecular targets for Burkholderia cepacia complex by molecular docking and dynamic simulation studies
S Skariyachan, PKU Praveen… - Proteins: Structure …, 2023 - Wiley Online Library
The study aimed to screen prospective molecular targets of BCC and potential natural lead
candidates as effective binders by computational modeling, molecular docking, and dynamic …
candidates as effective binders by computational modeling, molecular docking, and dynamic …
Subtractive proteomics supported with rational drug design approach revealed ZINC23121280 as a potent lead inhibitory molecule for multi-drug resistant Francisella …
Francisella tularensis is a Gram-negative bacterium and is the etiological agent of taluremia.
The prolonged use of antibiotics is the reason for pathogen resistance to antibiotics such as …
The prolonged use of antibiotics is the reason for pathogen resistance to antibiotics such as …
Blocking the catalytic mechanism of MurC ligase enzyme from Acinetobacter baumannii: An in Silico guided study towards the discovery of natural antibiotics
Acinetobacter baumannii belongs to the most critical group of bacterial pathogens that are
resistant to large number of antibiotics, including the highly effective carbapenems and third …
resistant to large number of antibiotics, including the highly effective carbapenems and third …
Automation of Drug Discovery through Cutting-edge In-silico Research in Pharmaceuticals: Challenges and Future Scope
The rapidity and high-throughput nature of in silico technologies make them advantageous
for predicting the properties of a large array of substances. In silico approaches can be used …
for predicting the properties of a large array of substances. In silico approaches can be used …