In-silico molecular modelling, MM/GBSA binding free energy and molecular dynamics simulation study of novel pyrido fused imidazo[4,5-c]quinolines as potential anti-tumor agents

Identification of novel inhibitors for Prp protein of Mycobacterium tuberculosis by structure based drug design, and molecular dynamics simulations

(2022) Sreerama Rajasekhar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Recent insights in the PI3K/Akt pathway as a promising therapeutic target in combination with EGFR‐targeting agents to treat head and neck squamous cell carcinoma

(2021) Hannah Zaryouh et al.   MEDICINAL RESEARCH REVIEWS

Mechanisms of Resistance to PI3K Inhibitors in Cancer: Adaptive Responses, Drug Tolerance and Cellular Plasticity

(2021) Sarah Christine Elisabeth Wright et al.   Cancers

Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis

(2021) Magdi E. A. Zaki et al.   Pharmaceuticals

Phosphatidylinositol 3-kinase signaling and immune regulation: insights into disease pathogenesis and clinical implications

(2021) Tina Nguyen et al.   Expert Review of Clinical Immunology

Molecular mechanisms involved in DNA repair in human cancers: An overview of PI3k/Akt signaling and PIKKs crosstalk

(2021) Forough Alemi et al.   JOURNAL OF CELLULAR PHYSIOLOGY

Exploration of potential inhibitors for tuberculosis via structure‐based drug design, molecular docking, and molecular dynamics simulation studies

(2021) Sreerama Rajasekhar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Imidazoles as Potential Anticancer Agents: An Update on Recent Studies

(2021) Pankaj Sharma et al.   MOLECULES

Antitumor Effects of Ir(III)-2H-Indazole Complexes for Triple Negative Breast Cancer

(2021) Rajeeva Lochana Panchangam et al.   INORGANIC CHEMISTRY

Synthesis of C6-Substituted Isoquinolino[1,2-b]quinazolines via Rh(III)-Catalyzed C–H Annulation with Sulfoxonium Ylides

(2020) Jin Zhang et al.   JOURNAL OF ORGANIC CHEMISTRY

Molecular docking and molecular dynamics simulations of a mutant Acinetobacter haemolyticus alkaline-stable lipase against tributyrin

(2020) Nurul Fatin Syamimi Khairul Anuar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Theoretical and Experimental Investigations of Large Stokes Shift Fluorophores Based on a Quinoline Scaffold

(2020) Barbara Czaplińska et al.   MOLECULES

MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm

(2020) Qifeng Bai et al.   BRIEFINGS IN BIOINFORMATICS

Screening and identification of secondary metabolites in the bark of Bauhinia variegata to treat Alzheimer’s disease by using molecular docking and molecular dynamics simulations

(2020) Noopur Khare et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Design, Synthesis and Antitumor Activity Evaluation of Novel Cyclometalated 2H‐Indazole Ru(II) and Ir(III) Complexes

(2020) Kaushik Chanda et al.   ChemPlusChem

Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies

(2020) Nabajyoti Baildya et al.   JOURNAL OF MOLECULAR STRUCTURE

A review: Biologically active 3,4-heterocycle-fused coumarins

(2020) Fatemeh Salehian et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Pharmacophore modeling, molecular docking and molecular dynamics simulation for screening and identifying anti-dengue phytocompounds

(2019) Jaykant Vora et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Ligand-Based Pharmacophore Screening Strategy: a Pragmatic Approach for Targeting HER Proteins

(2018) Nivya James et al.   APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY

Assembly of Fully Substituted 2H -Indazoles Catalyzed by Cu2 O Rhombic Dodecahedra and Evaluation of Anticancer Activity

(2018) Rajeeva Lochana Panchangam et al.   ChemMedChem

How Molecular Size Impacts RMSD Applications in Molecular Dynamics Simulations

(2017) Karen Sargsyan et al.   Journal of Chemical Theory and Computation

Fluorescent benzimidazo[1,2-a]quinolines: synthesis, spectroscopic and computational studies of protonation equilibria and metal ion sensitivity

(2017) Marijana Hranjec et al.   NEW JOURNAL OF CHEMISTRY

PI3Kγ is a molecular switch that controls immune suppression

(2016) Megan M. Kaneda et al.   NATURE

Design and synthesis of a novel fluorescent benzo[g]imidazo[4,5-c]quinoline nucleoside for monitoring base-pair-induced protonation with cytosine: distinguishing cytosine via changes in the intensity and wavelength of fluorescence

(2016) Shogo Siraiwa et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Ligand Docking to Intermediate and Close-To-Bound Conformers Generated by an Elastic Network Model Based Algorithm for Highly Flexible Proteins

(2016) Zeynep Kurkcuoglu et al.   PLoS One

Different inhibition of Gβγ-stimulated class IB phosphoinositide 3-kinase (PI3K) variants by a monoclonal antibody. Specific function of p101 as a Gβγ-dependent regulator of PI3Kγ enzymatic activity

(2015) Aliaksei Shymanets et al.   BIOCHEMICAL JOURNAL

Quinine conjugates and quinine analogues as potential antimalarial agents

(2015) Rachel A. Jones et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Rapid, Precise, and Reproducible Prediction of Peptide–MHC Binding Affinities from Molecular Dynamics That Correlate Well with Experiment

(2015) Shunzhou Wan et al.   Journal of Chemical Theory and Computation

In silico ADME/T modelling for rational drug design

(2015) Yulan Wang et al.   QUARTERLY REVIEWS OF BIOPHYSICS

When Indolizine Meets Quinoline: Diversity-Oriented Synthesis of New Polyheterocycles and Their Optical Properties

(2015) Sujin Park et al.   ACS Combinatorial Science

Two-Photon-Induced Fluorescence in New π-Expanded Diketopyrrolopyrroles

(2014) Marek Grzybowski et al.   CHEMISTRY-A EUROPEAN JOURNAL

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

PI3K and cancer: lessons, challenges and opportunities

(2014) David A. Fruman et al.   NATURE REVIEWS DRUG DISCOVERY

PI3-Kinase γ Promotes Rap1a-Mediated Activation of Myeloid Cell Integrin α4β1, Leading to Tumor Inflammation and Growth

(2013) Michael C. Schmid et al.   PLoS One

Leukemia-associated mutations in SHIP1 inhibit its enzymatic activity, interaction with the GM-CSF receptor and Grb2, and its ability to inactivate PI3K/AKT signaling

(2012) Helena Brauer et al.   CELLULAR SIGNALLING

Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches

(2012) Hemant Kumar Srivastava et al.   Journal of Chemical Information and Modeling

Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency

(2010) Han Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Targeting the phosphoinositide 3-kinase pathway in cancer

(2009) Pixu Liu et al.   NATURE REVIEWS DRUG DISCOVERY

Imidazo[4,5-c]quinolines as inhibitors of the PI3K/PKB-pathway

(2008) Frédéric Stauffer et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS