Shape-based machine learning models for the potential novel COVID-19 protease inhibitors assisted by molecular dynamics simulation
A Nayarisseri, R Khandelwal… - Current topics in …, 2020 - ingentaconnect.com
Background: The vast geographical expansion of novel coronavirus and an increasing
number of COVID-19 affected cases have overwhelmed health and public health services …
number of COVID-19 affected cases have overwhelmed health and public health services …
Structure-based virtual screening, molecular docking, molecular dynamics simulation of EGFR for the clinical treatment of glioblastoma
Glioblastoma (GBM) is a WHO Grade IV tumor with poor visibility, a high risk of comorbidity,
and exhibit limited treatment options. Resurfacing from second-rate glioma was originally …
and exhibit limited treatment options. Resurfacing from second-rate glioma was originally …
Most promising compounds for treating COVID-19 and recent trends in antimicrobial & antifungal agents
A Nayarisseri - Current topics in medicinal chemistry, 2020 - ingentaconnect.com
Multidrug resistance in microbes poses a major health crisis and demands for the discovery
of novel antimicrobial agents. The recent pandemic of SARS-CoV-2 has raised a public …
of novel antimicrobial agents. The recent pandemic of SARS-CoV-2 has raised a public …
[HTML][HTML] An in silico approach to identify high affinity small molecule targeting m-TOR inhibitors for the clinical treatment of breast cancer
K Patidar, U Panwar, S Vuree, J Sweta… - Asian Pacific journal …, 2019 - ncbi.nlm.nih.gov
Breast cancer is the most frequent malignancy among women. It is a heterogeneous disease
with different subtypes defined by its hormone receptor. A hormone receptor is mainly …
with different subtypes defined by its hormone receptor. A hormone receptor is mainly …
In silico virtual screening of potent inhibitor to hamper the interaction between HIV-1 integrase and LEDGF/p75 interaction using E-pharmacophore modeling …
The rapid increase of HIV-1 infection throughout the globe has a high demand for a superior
drug with lesser side effects. LEDGF/p75, the human Lens Epithelium-Derived Growth …
drug with lesser side effects. LEDGF/p75, the human Lens Epithelium-Derived Growth …
Structure-based virtual screening for the identification of high affinity compounds as potent VEGFR2 inhibitors for the treatment of renal cell carcinoma
Introduction: Renal Cell Carcinoma is a common type of renal cancer-causing deaths
worldwide which is characterized by sustained angiogenesis. VEGF and its receptors play a …
worldwide which is characterized by sustained angiogenesis. VEGF and its receptors play a …
Spirocyclic isatin-derivative analogues: Solvation, structural, electronic, topological, reactivity properties, and anti-leukaemic biological evaluation
SC Parakkal, H Lalnunfeli, S Sidan, R Datta - … and Theoretical Chemistry, 2023 - Elsevier
The present work investigates, via computational methods, three spirocyclic isatin
derivatives with α-methylene-γ-butyrolactone cores, whose synthesis, experimental data and …
derivatives with α-methylene-γ-butyrolactone cores, whose synthesis, experimental data and …
SARS-CoV-2 ORF8 dimerization and binding mode analysis with class I MHC: computational approaches to identify COVID-19 inhibitors
SARS-CoV-2 encodes eight accessory proteins, one of which, ORF8, has a poorly
conserved sequence with SARS-CoV and its role in viral pathogenicity has recently been …
conserved sequence with SARS-CoV and its role in viral pathogenicity has recently been …
[HTML][HTML] Design of PD-L1 inhibitors for lung cancer
The progression of lung cancer is associated with inactivation of programmed cell death
protein 1, abbreviated as PD-1 which regulates the suppression of the body's immune …
protein 1, abbreviated as PD-1 which regulates the suppression of the body's immune …
An in silico investigation of potential EGFR inhibitors for the clinical treatment of colorectal cancer
M Majhi, MA Ali, A Limaye, K Sinha… - Current topics in …, 2018 - ingentaconnect.com
Colorectal cancer possesses the third highest diagnostic rate and is the second leading
cause of cancer death in the USA as reported by NIH. Epidermal Growth Factor Receptor …
cause of cancer death in the USA as reported by NIH. Epidermal Growth Factor Receptor …