Comparative molecular dynamics analyses on PIK3CA hotspot mutations with PI3Kα specific inhibitors and ATP

Abstract P5-17-05: A phase I/Ib study of inavolisib (GDC-0077) in combination with fulvestrant in patients (pts) with PIK3CA-mutated hormone receptor-positive/HER2-negative (HR+/HER2-) metastatic breast cancer

(2022) Dejan Juric et al.   CANCER RESEARCH

Mechanistic behavior and subtle key events during DNA clamp opening and closing in T4 bacteriophage

(2022) Vijay Kumar Bhardwaj et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

A lesson for the maestro of the replication fork: Targeting the protein‐binding interface of proliferating cell nuclear antigen for anticancer therapy

(2022) Vijay Kumar Bhardwaj et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

PI3K Inhibitors in Cancer: Clinical Implications and Adverse Effects

(2021) Rosalin Mishra et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

In silico studies reveal structural deviations of mutant profilin-1 and interaction with riluzole and edaravone in amyotrophic lateral sclerosis

(2021) Ahmad Shahir Sadr et al.   Scientific Reports

RTK-dependent inducible degradation of mutant PI3Kα drives GDC-0077 (Inavolisib) efficacy

(2021) Kyung W Song et al.   Cancer Discovery

gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

(2021) Mario S. Valdés-Tresanco et al.   Journal of Chemical Theory and Computation

Results of a phase Ib trial evaluating the safety and clinical activity of sapanisertib (TAK 228) in combination with serabelisib (TAK 117) and paclitaxel in patients with advanced ovarian, endometrial, or breast cancer.

(2020) Casey B. Williams et al.   JOURNAL OF CLINICAL ONCOLOGY

In-silico prediction of potential inhibitors against phosphatidylinositol 3-kinase catalytic subunit alpha involved in head and neck squamous cell carcinomas

(2020) Geet Madhukar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Targeting PI3K in cancer: mechanisms and advances in clinical trials

(2019) Jing Yang et al.   Molecular Cancer

PI3K isoforms in cell signalling and vesicle trafficking

(2019) Benoit Bilanges et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

Alpelisib for PIK3CA-Mutated, Hormone Receptor–Positive Advanced Breast Cancer

(2019) Fabrice André et al.   NEW ENGLAND JOURNAL OF MEDICINE

Targeting the PI3K pathway in cancer: are we making headway?

(2018) Filip Janku et al.   Nature Reviews Clinical Oncology

Molecular Dynamics Simulation for All

(2018) Scott A. Hollingsworth et al.   NEURON

Insights into the mechanism of the PIK3CA E545K activating mutation using MD simulations

(2018) Hari Leontiadou et al.   Scientific Reports

A Phase Ib Study of Alpelisib (BYL719), a PI3Kα-Specific Inhibitor, with Letrozole in ER + /HER2 − Metastatic Breast Cancer

(2016) Ingrid A. Mayer et al.   CLINICAL CANCER RESEARCH

Role of E542 and E545 missense mutations of PIK3CA in breast cancer: a comparative computational approach

(2016) D. Thirumal Kumar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

PI3K signalling in inflammation

(2015) P.T. Hawkins et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR AND CELL BIOLOGY OF LIPIDS

Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation

(2015) Tea Pemovska et al.   NATURE

Characterization of the Novel and Specific PI3K  Inhibitor NVP-BYL719 and Development of the Patient Stratification Strategy for Clinical Trials

(2014) C. Fritsch et al.   MOLECULAR CANCER THERAPEUTICS

A series of PDB-related databanks for everyday needs

(2014) Wouter G. Touw et al.   NUCLEIC ACIDS RESEARCH

GRIN2Bmutations in west syndrome and intellectual disability with focal epilepsy

(2013) Johannes R. Lemke et al.   ANNALS OF NEUROLOGY

Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation

(2013) Pascal Furet et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Emerging landscape of oncogenic signatures across human cancers

(2013) Giovanni Ciriello et al.   NATURE GENETICS

Selective Inhibition of Phosphoinositide 3-Kinase p110α Preserves Lymphocyte Function

(2012) Lomon So et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

(2012) Bill R. Miller et al.   Journal of Chemical Theory and Computation

Regulation of lipid binding underlies the activation mechanism of class IA PI3-kinases

(2011) W-C Hon et al.   ONCOGENE

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Prognostic factors for survival in melanoma patients with brain metastases

(2010) Michael A. Davies et al.   CANCER

Docking Studies on Isoform-Specific Inhibition of Phosphoinositide-3-Kinases

(2010) Dima A. Sabbah et al.   Journal of Chemical Information and Modeling

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Helical domain and kinase domain mutations in p110  of phosphatidylinositol 3-kinase induce gain of function by different mechanisms

(2008) L. Zhao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA