Computational approaches in preclinical studies on drug discovery and development

F Wu, Y Zhou, L Li, X Shen, G Chen, X Wang… - Frontiers in …, 2020 - frontiersin.org
Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of
drug development in the costly late stage, it has been widely recognized that drug ADMET …

[HTML][HTML] Childhood guttate psoriasis: An updated review

AKC Leung, B Barankin, JM Lam, KF Leong - Drugs in context, 2023 - ncbi.nlm.nih.gov
Background Guttate psoriasis is common and affects 0.5–2% of individuals in the paediatric
age group. This review aims to familiarize physicians with the clinical manifestations …

Piperine, an alkaloid of black pepper seeds can effectively inhibit the antiviral enzymes of Dengue and Ebola viruses, an in silico molecular docking study

A Nag, RR Chowdhury - Virusdisease, 2020 - Springer
Ebola and Dengue are the critical diseases caused by RNA viruses, especially in the
tropical parts of the globe, including Asia and Africa, and no prominent therapeutic options …

Thymoquinone' potent impairment of multidrug-resistant Staphylococcus aureus NorA efflux pump activity

AAM Ahmad, SY Abdelgalil, T Khamis… - Scientific Reports, 2024 - nature.com
The drug efflux pump is a crucial mechanism implicated in resistance to multiple
antimicrobials. Thymoquinone (TQ) has evidently demonstrated multiple activities …

Prediction methods of herbal compounds in Chinese medicinal herbs

K Han, L Zhang, M Wang, R Zhang, C Wang, C Zhang - Molecules, 2018 - mdpi.com
Chinese herbal medicine has recently gained worldwide attention. The curative mechanism
of Chinese herbal medicine is compared with that of western medicine at the molecular …

Evaluation of anti-inflammatory properties of herbal aqueous extracts and their chemical characterization

P Deme, C Aluganti Narasimhulu… - Journal of medicinal …, 2019 - liebertpub.com
Plant extracts are gaining more attention as therapeutic agents against inflammation. In this
study, four different widely used herbals were selected, such as holy basil leaf, sesame …

Insight into Binding and Interaction of Docking, Dynamics and Network Pharmacology to Explore the Target on Cancer Inhibitors

E Gayathiri, P Prakash, T Pratheep… - Journal of …, 2024 - Springer
Purpose The bioefficacy of accessible chemical structures has been established, leading to
some optimization to address these constraints. Methods This study aimed to identify the …

[HTML][HTML] In silico interaction of catalytic domain of Clostridioides difficile toxins TcdA and TcdB with some selected compounds from the SuperNatural 3.0 database

SS Alkhalil - Kuwait Journal of Science, 2024 - Elsevier
Clostridioides difficile is a pathogenic bacterium responsible for antibiotic-associated
diarrhea globally. The pathogenesis of this bacterium is due to its virulence toxins, which …

Identification of the Secondary Metabolites of Sargassum Tenerrimum and their Molecular Docking Analysis against the Targets of Anxiety, Depression and Cognitive …

R Yadav, P Kumaravelu… - Letters in Drug …, 2024 - benthamdirect.com
Objective: This article aimed to identify the bioactive compounds present in the brown algae
Sargassum tenerrimum using TLC and HPTLC fingerprinting analysis and followed in silico …

Screening of curcumin analogues targeting Sortase A enzyme of Enterococcus faecalis: a molecular dynamics approach

M Sivaramakrishnan, VJ Sharavanan… - Journal of Proteins and …, 2019 - Springer
This study is aimed to determine the 3D structure of a bacterial virulence protein Sortase A
(SrtA) and to screen for curcumin analogues with high bioavailability and drug like …