Determination of comprehensive in silico determinants as a strategy for identification of novel PI3Kα inhibitors

Srivastava, Shubham; Vengamthodi, Ajeesh; Singh, Inderpal; Choudhary, Bhanwar Singh; Sharma, Manish; Malik, Ruchi

doi:10.1007/s11224-019-01303-2

Cited by 4 publications

(2 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The model system was relaxed for 2 ns prior to a 50 ns simulation, and coulombic interactions were characterized by a short-range cutoff radius of 9.0 and a long-range smooth particle mesh Ewald tolerance of 1 106. [15]…”

Section: Molecular Dynamicsmentioning

confidence: 99%

Identification of Potential Lead Compound as Promising SARS Covid-2 Inhibitors Using Structure Based Drug Design

Ajeesh²

2023

Preprint

View full text Add to dashboard Cite

SARS-CoV−2 has surpassed other coronaviruses in transmission rate, reproduction number, and global deaths, but its case fatality rate remains low. The receptor-binding domain (RBD) of SARS-CoV−2 interacts to human angiotensin-converting enzyme 2 (ACE2) to promote fusion between the S protein and the human cell membrane, boosting the infectivity of the virus. The virtual screening of plant flavonoids offers fresh insight for the treatment of covid, while the majority of allopathic medicines have failed to totally recover. In this study, we sought to develop an alkaloid that can interact competitively with the catalytic regions of SARS COV 2 binding proteins, TMPRSS2 and inhibit the growth of the covid virus.

show abstract

Section: Molecular Dynamicsmentioning

confidence: 99%

Identification of Potential Lead Compound as Promising SARS Covid-2 Inhibitors Using Structure Based Drug Design

Ajeesh²

2023

Preprint

View full text Add to dashboard Cite

show abstract

“…Numerous researchers already use computational approaches to investigate PI3K inhibitors, particularly from natural products, and for specific malignancies by targeting PI3Kα in previous studies; 11–14 however, there is no research on the identification of kinase inhibitors against PI3Kα by structure-based virtual screening approaches and comparison with the PI3K pan-inhibitor Copanlisib. PI3Kα is a kinase enzyme, and so kinase inhibitors are chosen because they inhibit the auto-phosphorylation of the tyrosine residues of the protein.…”

Section: Introductionmentioning

confidence: 99%

Molecular docking and dynamics based approach for the identification of kinase inhibitors targeting PI3Kα against non-small cell lung cancer: a computational study

et al. 2022

View full text Add to dashboard Cite

show abstract

Identification of novel curcumin derivatives against pancreatic cancer: a comprehensive approach integrating 3D-QSAR pharmacophore modeling, virtual screening, and molecular dynamics simulations

Chahbaoui,

Khamouli,

Alaqarbeh

et al. 2023

Journal of Biomolecular Structure and Dynamics

View full text Add to dashboard Cite

Determination of comprehensive in silico determinants as a strategy for identification of novel PI3Kα inhibitors

Cited by 4 publications

References 52 publications

Identification of Potential Lead Compound as Promising SARS Covid-2 Inhibitors Using Structure Based Drug Design

Identification of Potential Lead Compound as Promising SARS Covid-2 Inhibitors Using Structure Based Drug Design

Molecular docking and dynamics based approach for the identification of kinase inhibitors targeting PI3Kα against non-small cell lung cancer: a computational study

Identification of novel curcumin derivatives against pancreatic cancer: a comprehensive approach integrating 3D-QSAR pharmacophore modeling, virtual screening, and molecular dynamics simulations

Contact Info

Product

Resources

About