[HTML][HTML] Computer-aided drug design in anti-cancer drug discovery: What have we learnt and what is the way forward?
The escalating prevalence of cancer on a global scale, coupled with the inadequacies of
present-day therapies and the emergence of drug-resistant cancer strains, has necessitated …
present-day therapies and the emergence of drug-resistant cancer strains, has necessitated …
Pyrrolo [2, 3-d] pyrimidines as potential kinase inhibitors in cancer drug discovery: A critical review
MS Madhurya, V Thakur, S Dastari, N Shankaraiah - Bioorganic Chemistry, 2024 - Elsevier
Abstract Pyrrolo [2, 3-d] pyrimidine-based kinase inhibitors have emerged as an important
class of targeted therapeutics to combat various types of cancer. The distinctive structural …
class of targeted therapeutics to combat various types of cancer. The distinctive structural …
Identification of selective cyclin-dependent kinase 2 inhibitor from the library of pyrrolone-fused benzosuberene compounds: an in silico exploration
The over-expression of cyclin-dependent kinase 2 is related to multiple cancers, which has
led them to be a widely researched topic for nearly two decades. The prime focus of the …
led them to be a widely researched topic for nearly two decades. The prime focus of the …
Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs
Abstract Background The main protease (Mpro) of SARS-CoV-2 is involved in the
processing of vital polypeptides required for viral genome replication and transcription and …
processing of vital polypeptides required for viral genome replication and transcription and …
Identification of 11β-HSD1 inhibitors through enhanced sampling methods
Aminoarylbenzosuberene (AAB) molecules were chosen for in silico analysis to develop
effective and more competent 11β-hydroxysteroid dehydrogenase (11β-HSD1) protein …
effective and more competent 11β-hydroxysteroid dehydrogenase (11β-HSD1) protein …
Ebsulfur and Ebselen as highly potent scaffolds for the development of potential SARS-CoV-2 antivirals
LY Sun, C Chen, J Su, JQ Li, Z Jiang, H Gao… - Bioorganic …, 2021 - Elsevier
The emerging COVID-19 pandemic caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) has raised a global catastrophe. To date, there is no specific …
coronavirus 2 (SARS-CoV-2) has raised a global catastrophe. To date, there is no specific …
Structure‐based investigation of MARK4 inhibitory potential of Naringenin for therapeutic management of cancer and neurodegenerative diseases
MAP/microtubule affinity‐regulating kinase 4 (MARK4) is a member of serine/threonine
kinase family and considered an attractive drug target for many diseases. Screening of …
kinase family and considered an attractive drug target for many diseases. Screening of …
Expression patterns and therapeutic implications of CDK4 across multiple carcinomas: a molecular docking and MD simulation study
The CDKs are known to play a critical role in cell cycle regulation process. Among the
different groups of CDKs, CDK4 overexpression/hyperactivation is found to be present in …
different groups of CDKs, CDK4 overexpression/hyperactivation is found to be present in …
Design, synthesis, and molecular dynamics simulation studies of quinoline derivatives as protease inhibitors against SARS-CoV-2
A new series of quinoline derivatives has been designed and synthesized as probable
protease inhibitors (PIs) against severe acute respiratory syndrome coronavirus 2. In silico …
protease inhibitors (PIs) against severe acute respiratory syndrome coronavirus 2. In silico …
High throughput virtual screening and molecular dynamics simulation analysis of phytomolecules against BfmR of Acinetobacter baumannii: anti-virulent drug …
Acinetobacter baumannii is a notorious multidrug resistant bacterium responsible for several
hospital acquired infections assisted by its capacity to develop biofilms. A. baumannii BfmR …
hospital acquired infections assisted by its capacity to develop biofilms. A. baumannii BfmR …