Machine learning-based virtual screening and molecular simulation approaches identified novel potential inhibitors for cancer therapy
Cyclin-dependent kinase 2 (CDK2) is a promising target for cancer treatment, develo**
new effective CDK2 inhibitors is of great significance in anticancer therapy. The involvement …
new effective CDK2 inhibitors is of great significance in anticancer therapy. The involvement …
Structure based virtual screening and molecular simulation study of FDA-approved drugs to inhibit human HDAC6 and VISTA as dual cancer immunotherapy
Cancer immunotherapy has significantly contributed to the treatment of various types of
cancers mainly by targeting immune checkpoint inhibitors (ICI). Among them, V-domain …
cancers mainly by targeting immune checkpoint inhibitors (ICI). Among them, V-domain …
Consolidated knowledge-guided computational pipeline for therapeutic intervention against bacterial biofilms-a review
Biofilm-associated bacterial infections attributed to multifactorial antimicrobial resistance
have caused worldwide challenges in formulating successful treatment strategies. In search …
have caused worldwide challenges in formulating successful treatment strategies. In search …
Sirtuin 1 inhibition: A promising avenue to suppress cancer progression through small inhibitors design
SIRT1 is a protein associated with vital cell functions such as gene regulation, metabolism,
ageing, and cellular energy restoration. Its association with the tumor suppressor protein …
ageing, and cellular energy restoration. Its association with the tumor suppressor protein …
Targeting human progesterone receptor (PR), through pharmacophore-based screening and molecular simulation revealed potent inhibitors against breast cancer
Breast cancer, the prevailing malignant tumor among women, is linked to progesterone and
its receptor (PR) in both tumorigenesis and treatment responsiveness. Despite thorough …
its receptor (PR) in both tumorigenesis and treatment responsiveness. Despite thorough …
Development of a broad-spectrum epitope-based vaccine against Streptococcus pneumoniae
Streptococcus pneumoniae (SPN) is a significant pathogen causing pneumonia and
meningitis, particularly in vulnerable populations like children and the elderly. Available …
meningitis, particularly in vulnerable populations like children and the elderly. Available …
Evaluation of Lakadong turmeric derived curcumin nanogel against resistant biofilms: In-silico, antibacterial and antibiofilm analysis
The emergence of drug resistance can lead to increased mortality and morbidity as
treatment efficacy declines, and there is an urgent need to explore novel antibacterial …
treatment efficacy declines, and there is an urgent need to explore novel antibacterial …
Salt-bridge mediated conformational dynamics in the figure-of-eight knotted ketol acid reductoisomerase (KARI)
S Thakuria, S Paul - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
The utility of knotted proteins in biological activities has been ambiguous since their
discovery. From their evolutionary significance to their functionality in stabilizing the native …
discovery. From their evolutionary significance to their functionality in stabilizing the native …
Virulence-Linked Mutations in Rubredoxin Reductase and Glutaredoxin: Impact on Antibiotic Susceptibility and Phage Therapy in Pseudomonas aeruginosa
Pseudomonas aeruginosa (PAO1) is an opportunistic pathogen, lethal in
immunocompromised individuals. The clinical management of PAO1 infections still depends …
immunocompromised individuals. The clinical management of PAO1 infections still depends …
Machine learning and molecular simulation-based protocols to identify novel potential inhibitors for reverse transcriptase against HIV infections
M Shahab, G Zheng, YA Bin Jardan… - Journal of Biomolecular …, 2024 - Taylor & Francis
Acquired immunodeficiency syndrome (AIDS) is a potentially fatal condition affecting the
human immune system, which is attributed to the human immunodeficiency virus (HIV). The …
human immune system, which is attributed to the human immunodeficiency virus (HIV). The …