In silico methods and tools for drug discovery

B Shaker, S Ahmad, J Lee, C Jung, D Na - Computers in biology and …, 2021 - Elsevier
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 …

Combating tigecycline resistant Acinetobacter baumannii: A leap forward towards multi-epitope based vaccine discovery

S Ahmad, KE Ranaghan, SS Azam - European Journal of Pharmaceutical …, 2019 - Elsevier
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 …

Influence of extraction technology on rapeseed oil functional quality: a study on rapeseed polyphenols

M He, B Nian, J Shi, X Sun, R Du, CP Tan, YJ Xu… - Food & Function, 2022 - pubs.rsc.org
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 …

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 …

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 …

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 …

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 …

Subtractive proteomics supported with rational drug design approach revealed ZINC23121280 as a potent lead inhibitory molecule for multi-drug resistant Francisella …

N Javed, S Ahmad, S Raza, SS Azam - Proceedings of the Pakistan …, 2021 - ppaspk.org
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 …

Blocking the catalytic mechanism of MurC ligase enzyme from Acinetobacter baumannii: An in Silico guided study towards the discovery of natural antibiotics

S Ahmad, UA Murtaza, S Raza, SS Azam - Journal of Molecular Liquids, 2019 - Elsevier
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 …

Automation of Drug Discovery through Cutting-edge In-silico Research in Pharmaceuticals: Challenges and Future Scope

S Singh, PK Singh, K Sachan, M Kumar… - … Computer-Aided Drug …, 2024 - ingentaconnect.com
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 …