Search
Search Results
-
Applications of Computational Methods in Natural Products Based Drug Discovery
Since antiquity, natural resources, mainly plants, have been used for medicinal purposes. The primitive usage was based on a trial-and-error...
-
Computational Modeling Approaches in Search of Anti-Alzheimer's Disease Agents: Case Studies of Phosphodiesterase Inhibitors
Alzheimer’s disease (AD) is one of the major public health concerns. Phosphodiesterases (PDEs) are a major class of enzymes which hydrolyze two...
-
Exploiting Water Dynamics for Pharmacophore Screening
Three-dimensional pharmacophore models have been proven extremely valuable in exploring novel chemical space through virtual screening. However,...
-
In Silico Drug Discovery for Treatment of Virus Diseases
Viral infections have remained a serious public health burden despite significant improvements in medical and pharmaceutical research in recent...
-
Discovery of a small molecule ligand of FRS2 that inhibits invasion and tumor growth
PurposeAberrant activation of the fibroblast growth factor receptor (FGFR) family of receptor tyrosine kinases drives oncogenic signaling through its...
-
In-silico guided chemical exploration of KDM4A fragments hits
BackgroundLysine demethylase enzymes (KDMs) are an emerging class of therapeutic targets, that catalyse the removal of methyl marks from histone...
-
Directly targeting ASC by lonidamine alleviates inflammasome-driven diseases
BackgroundDysregulated activation of the inflammasome is involved in various human diseases including acute cerebral ischemia, multiple sclerosis and...
-
Non-acidic bifunctional benzothiazole-based thiazolidinones with antimicrobial and aldose reductase inhibitory activity as a promising therapeutic strategy for sepsis
Sepsis is a life-threatening disease that affects millions of people worldwide. Microbial infections that lead to sepsis syndrome are associated with...
-
Computational Tools in Drug-Lead Identification and Development
Drug discovery is a multidisciplinary process, which encompasses scientific areas like chemistry, biology, pharmacology, and computer sciences. In...
-
Recent Advances in Computational Modeling of Multi-targeting Inhibitors as Anti-Alzheimer Agents
Alzheimer’s disease (AD) is a neurodegenerative illness that affects the brain and is linked to cognitive decline, memory problems, and behavioral...
-
Ligand-based discovery of small molecules suppressing cancer cell proliferation via autophagic flux inhibition
AbstractAutophagy is a conserved self-degradation system closely related to cancer progression. Small molecule inhibitors of autophagy have proven to...
-
Bioinformatics: Theory and Applications
From the mid-twentieth century, the digital age started changing every aspect of human life by utilizing information technology advancements....
-
Discovery of novel L-type voltage-gated calcium channel blockers and application for the prevention of inflammation and angiogenesis
BackgroundThe ways in which microglia activate and promote neovascularization (NV) are not fully understood. Recent in vivo evidence supports the...
-
Fabrication and characterization of bilayer scaffolds made of decellularized dermis/nanofibrous collagen for healing of full-thickness wounds
Skin tissue engineering has progressed from simple wound dressings to biocompatible materials with desired physico-chemical properties that can...
-
Computational Approaches for the Inhibition of ESKAPE Pathogens
According to the WHO priority pathogens list, the six nosocomial pathogens that exhibit resistance to several antibiotics are named as ESKAPE,...
-
Cheminformatics in the Identification of Drug Classes for the Treatment of Type 2 Diabetes
Computer-Aided Drug Design has developed into a powerful suite of methods that complement experimental approaches to the identification of new...
-
Computational Modeling of RdRp Inhibitors for the Development of Drugs against Novel Coronavirus (nCoV)
Corona virus disease 2019, known as COVID-19, is a type of viral infection, which may cause acute respiratory infection and severe pneumonia, for...
-
Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as MPro inhibitors of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2)
ObjectivesThe aim of this study was to use Ligand-based pharmacophore modelling approach for four established antiviral drugs, namely remdesivir,...
-
5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine derivative attenuates lupus nephritis with less effect to thymocyte development
Retinoic‑acid‑receptor‑related orphan nuclear hormone receptor gamma t (RORγt), a critical transcriptional factor of Th17 cells, is a potential...
-
Carbonic Anhydrase Inhibitors: Identifying Therapeutic Cancer Agents Through Virtual Screening
Computer-aided drug designComputer-aided drug design includes an ensemble of different in silico strategies that represent valuable tools for...