Novel flurbiprofen clubbed oxadiazole derivatives as potential urease inhibitors and their molecular docking study
In this study, twenty eight novel oxadiazole derivatives (5–32) of the marketed available non-
steroidal anti-inflammatory drug (NSAID),(S)-flurbiprofen (1), were synthesized via I2 …
steroidal anti-inflammatory drug (NSAID),(S)-flurbiprofen (1), were synthesized via I2 …
Identification of novel inhibitors for SARS-CoV-2 as therapeutic options using machine learning-based virtual screening, molecular docking and MD simulation
The new coronavirus SARS-COV-2, which emerged in late 2019 from Wuhan city of China
was regarded as causing agent of the COVID-19 pandemic. The primary protease which is …
was regarded as causing agent of the COVID-19 pandemic. The primary protease which is …
[HTML][HTML] Machine learning in metastatic cancer research: Potentials, possibilities, and prospects
Cancer has received extensive recognition for its high mortality rate, with metastatic cancer
being the top cause of cancer-related deaths. Metastatic cancer involves the spread of the …
being the top cause of cancer-related deaths. Metastatic cancer involves the spread of the …
Computer-assisted drug repurposing for thymidylate kinase drug target in monkeypox virus
Introduction Monkeypox is a zoonotic disease caused by brick-shaped enveloped
monkeypox (Mpox) virus that belongs to the family of ancient viruses known as Poxviridae …
monkeypox (Mpox) virus that belongs to the family of ancient viruses known as Poxviridae …
CLC-Pred 2.0: a freely available web application for in silico prediction of human cell line cytotoxicity and molecular mechanisms of action for druglike compounds
AA Lagunin, AV Rudik, PV Pogodin… - International Journal of …, 2023 - mdpi.com
In vitro cell-line cytotoxicity is widely used in the experimental studies of potential
antineoplastic agents and evaluation of safety in drug discovery. In silico estimation of …
antineoplastic agents and evaluation of safety in drug discovery. In silico estimation of …
Identification of novel STAT3 inhibitors for liver fibrosis, using pharmacophore-based virtual screening, molecular docking, and biomolecular dynamics simulations
The signal transducer and activator of transcription 3 (STAT3) plays a fundamental role in
the growth and regulation of cellular life. Activation and over-expression of STAT3 have …
the growth and regulation of cellular life. Activation and over-expression of STAT3 have …
Synthesis, biological evaluation and molecular docking study of indazole based schiff base analogues as new anti-diabetic inhibitors
Indazole-based Schiff base analogues (1–27) were synthesized by a three-step reaction
pathway starting from 1-methyl-1H-indazole-3-carboxylic acid as the basic compound. The …
pathway starting from 1-methyl-1H-indazole-3-carboxylic acid as the basic compound. The …
Identification of novel NLRP3 inhibitors as therapeutic options for epilepsy by machine learning-based virtual screening, molecular docking and biomolecular …
Abstract The NOD-Like Receptor Protein-3 (NLRP3) inflammasome is a key therapeutic
target for the treatment of epilepsy and has been reported to regulate inflammation in …
target for the treatment of epilepsy and has been reported to regulate inflammation in …
Synthesis, in vitro α-glucosidase and α-amylase activities, and an in silico molecular docking study of triazinoindole-thiazolidinone hybrid derivatives
Abstract Triazinoindole-thiazolidinone hybrid derivatives (1–10) was synthesised and
evaluated them against α-glucosidase and α-amylase enzymes. All synthesised derivatives …
evaluated them against α-glucosidase and α-amylase enzymes. All synthesised derivatives …
Identification of Drug Targets and Their Inhibitors in Yersinia pestis Strain 91001 through Subtractive Genomics, Machine Learning, and MD Simulation Approaches
Yersinia pestis, the causative agent of plague, is a Gram-negative bacterium. If the plague is
not properly treated it can cause rapid death of the host. Bubonic, pneumonic, and …
not properly treated it can cause rapid death of the host. Bubonic, pneumonic, and …