Editorial (Thematic Issue: Recent Trends in Library Design and Virtual Screening in Medicinal Chemistry and Drug Discovery)

2014 ◽  
Vol 14 (16) ◽  
pp. 1865-1865 ◽  
Author(s):  
B.V.S. Kumar ◽  
D. Sriram ◽  
P. Yogeeswari
Keyword(s):  
Drug Discovery ◽  
Virtual Screening ◽  
Medicinal Chemistry ◽  
Thematic Issue ◽  
Library Design ◽  
Recent Trends

Recent Trends for Drug Development for the treatment of Adenocarcinoma breast cancer: Thiazole, Triazole, and Thiosemicarbazone Analogues as Efficient Scaffolds

2021 ◽  
Vol 21 ◽  
Author(s):  
Cauê Benito Scarim ◽  
Chung Man Chin
Keyword(s):  
Breast Cancer ◽  
Drug Discovery ◽  
Drug Development ◽  
Cancer Cells ◽  
Breast Cancer Cells ◽  
Medicinal Chemistry ◽  
Chemotherapeutic Agents ◽  
Review Article ◽  
Recent Trends ◽  
Mcf 7

: Thiazoles, triazoles, and thiosemicarbazones function as efficient scaffolds in compounds for the treatment of several illnesses, including cancers. In this review article, we demonstrate the various studies involving these three pharmacophore classes (thiazoles, triazoles, and thiosemicarbazones) in the medicinal chemistry field over the last decade (2011-2021), with a focus on MCF-7 adenocarcinoma breast cancer cells. Our objective is to facilitate drug discovery of novel chemotherapeutic agents by detailing anti-proliferative compounds.

Recent Trends and Future Prospects in Computational GPCR Drug Discovery: From Virtual Screening to Polypharmacology

2013 ◽  
Vol 13 (9) ◽  
pp. 1069-1097 ◽  
Author(s):  
Antonio Carrieri ◽  
Violeta I. Perez- Nueno ◽  
Giovanni Lentini ◽  
David W. Ritchie
Keyword(s):  
Drug Discovery ◽  
Virtual Screening ◽  
Future Prospects ◽  
Recent Trends

Screening of Natural Lead Molecules Against Putative Molecular Targets of Drug-resistant Cryptococcus spp: An Insight from Computer-aided Molecular Design

2019 ◽  
Vol 18 (31) ◽  
pp. 2681-2701
Author(s):  
Meghna Manjunath ◽  
Sinosh Skariyachan
Keyword(s):  
Drug Discovery ◽  
Virtual Screening ◽  
Drug Targets ◽  
Medicinal Chemistry ◽  
Fungal Infections ◽  
Limited Information ◽  
New Paradigm ◽  
Effective Prevention ◽  
Computer Aided

Cryptococcosis is one of the major invasive fungal infections distributed worldwide with high mortality rate. C. neoformans and C. gattii are the major organisms that cause various types of infections. Anti-fungal resistances exhibited by the mentioned species of Cryptococcus threaten their effective prevention and treatment. There is limited information available on human to human transmission of the pathogen and virulent factors that are responsible for Cryptococcus mediated infections. Hence, there is high scope for understanding the mechanism, probable drug targets and scope of developing natural therapeutic agents that possess high relevance to pharmaceutical biotechnology and medicinal chemistry. The proposed review illustrates the role of computer-aided virtual screening for the screening of probable drug targets and identification of natural lead candidates as therapeutic remedies. The review initially focuses on the current perspectives on cryptococcosis, major metabolic pathways responsible for the pathogenesis, conventional therapies and associated drug resistance, challenges and scope of structure-based drug discovery. The review further illustrates various approaches for the prediction of unknown drug targets, molecular modeling works, screening of natural compounds by computational virtual screening with ideal drug likeliness and pharmacokinetic features, application of molecular docking studies and simulation. Thus, the present review probably provides AN insight into the role of medicinal chemistry and computational drug discovery to combat Cryptococcus infections and thereby open a new paradigm for the development of novel natural therapeutic against various drug targets for cryptococcal infections.

Dose COVID-19 Uncovered a New Feature of Metronidazole Drug?

2020 ◽  
Author(s):  
Mohammad Seyedhamzeh ◽  
Bahareh Farasati Far ◽  
Mehdi Shafiee Ardestani ◽  
Shahrzad Javanshir ◽  
Fatemeh Aliabadi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Active Sites ◽  
Initial Plasma ◽  
New Feature ◽  
Metronidazole Benzoate ◽  
Global Health Problem ◽  
A Current ◽  
Pro Inflammatory Cytokines

Studies of coronavirus disease 2019 (COVID-19) as a current global health problem shown the initial plasma levels of most pro-inflammatory cytokines increased during the infection, which leads to patient countless complications. Previous studies also demonstrated that the metronidazole (MTZ) administration reduced related cytokines and improved treatment in patients. However, the effect of this drug on cytokines has not been determined. In the present study, the interaction of MTZ with cytokines was investigated using molecular docking as one of the principal methods in drug discovery and design. According to the obtained results, the IL12-metronidazole complex is more stable than other cytokines, and an increase in the surface and volume leads to prevent to bind to receptors. Moreover, ligand-based virtual screening of several libraries showed metronidazole phosphate, metronidazole benzoate, 1-[1-(2-Hydroxyethyl)-5- nitroimidazol-2-yl]-N-methylmethanimine oxide, acyclovir, and tetrahydrobiopterin (THB or BH4) like MTZ by changing the surface and volume prevents binding IL-12 to the receptor. Finally, the inhibition of the active sites of IL-12 occurred by modifying the position of the methyl and hydroxyl functional groups in MTZ. <br>

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