Binding mechanism of caffeic acid and simvastatin to the integrin linked kinase for therapeutic implications: a comparative docking and MD simulation studies

Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and Structure-function Relationships

(2019) Ahmad Abu Turab Naqvi et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Recent Studies of Mitochondrial SLC25: Integration of Experimental and Computational Approaches

(2018) Yan-Jing Wang et al.   CURRENT PROTEIN & PEPTIDE SCIENCE

Biological evaluation of p -toluene sulphonylhydrazone as carbonic anhydrase IX inhibitors: An approach to fight hypoxia-induced tumors

(2018) Aarfa Queen et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Unravelling the unfolding mechanism of human integrin linked kinase by GdmCl-induced denaturation

(2018) Sunayana Begum Syed et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Mechanistic insights into the urea-induced denaturation of kinase domain of human integrin linked kinase

(2018) Sunayana Begum Syed et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Investigation of molecular mechanism of recognition between citral and MARK4: A newer therapeutic approach to attenuate cancer cell progression

(2018) Farha Naz et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Exploring molecular insights into the interaction mechanism of cholesterol derivatives with the Mce4A: A combined spectroscopic and molecular dynamic simulation studies

(2018) Shagufta Khan et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4)

(2018) Taj Mohammad et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Estimation of pH effect on the structure and stability of kinase domain of human integrin-linked kinase

(2018) Sunayana Begum Syed et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Elucidation of interaction mechanism of ellagic acid to the integrin linked kinase

(2018) Mehak Gulzar et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

High throughput screening, docking and molecular dynamics studies to identify potential inhibitors of human calcium/calmodulin-dependent protein kinase IV

(2018) Anam Beg et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Thienopyrimidine–Chalcone Hybrid Molecules Inhibit Fas-Activated Serine/Threonine Kinase: An Approach To Ameliorate Antiproliferation in Human Breast Cancer Cells

(2018) Nashrah Sharif Khan et al.   MOLECULAR PHARMACEUTICS

Binding studies and biological evaluation of β-carotene as a potential inhibitor of human calcium/calmodulin-dependent protein kinase IV

(2017) Huma Naz et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Evidence of vanillin binding to CAMKIV explains the anti-cancer mechanism in human hepatic carcinoma and neuroblastoma cells

(2017) Huma Naz et al.   MOLECULAR AND CELLULAR BIOCHEMISTRY

Elucidation of Dietary Polyphenolics as Potential Inhibitor of Microtubule Affinity Regulating Kinase 4: In silico and In vitro Studies

(2017) Parvez Khan et al.   Scientific Reports

Structure guided design of potential inhibitors of human calcium–calmodulin dependent protein kinase IV containing pyrimidine scaffold

(2016) Huma Naz et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Molecular mechanism of Ras-related protein Rab-5A and effect of mutations in the catalytically active phosphate-binding loop

(2016) Faez Iqbal Khan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Curcumin specifically binds to the human calcium–calmodulin-dependent protein kinase IV: fluorescence and molecular dynamics simulation studies

(2015) Nasimul Hoda et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

PKR-inhibitor binds efficiently with human microtubule affinity-regulating kinase 4

(2015) Farha Naz et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

In vitro and in vivo anticancer effects of mevalonate pathway modulation on human cancer cells

(2014) P Jiang et al.   BRITISH JOURNAL OF CANCER

A Review of Methods Available to Estimate Solvent-Accessible Surface Areas of Soluble Proteins in the Folded and Unfolded States

(2014) Syed Ali et al.   CURRENT PROTEIN & PEPTIDE SCIENCE

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

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

Selective Inhibition of PI3K/Akt/mTOR Signaling Pathway Regulates Autophagy of Macrophage and Vulnerability of Atherosclerotic Plaque

(2014) Chungang Zhai et al.   PLoS One

Simvastatin Inhibits Renal Cancer Cell Growth and Metastasis via AKT/mTOR, ERK and JAK2/STAT3 Pathway

(2013) Zhiqing Fang et al.   PLoS One

Caffeic acid phenethyl ester (CAPE), derived from a honeybee product propolis, exhibits a diversity of anti-tumor effects in pre-clinical models of human breast cancer

(2011) Jing Wu et al.   CANCER LETTERS

Determination of Ensemble-Average Pairwise Root Mean-Square Deviation from Experimental B-Factors

(2010) Antonija Kuzmanic et al.   BIOPHYSICAL JOURNAL

Virtual screening with AutoDock: theory and practice

(2010) Sandro Cosconati et al.   Expert Opinion on Drug Discovery

Inhibitory effect of caffeic acid on cancer cell proliferation by oxidative mechanism in human HT-1080 fibrosarcoma cell line

(2010) N. Rajendra Prasad et al.   MOLECULAR AND CELLULAR BIOCHEMISTRY

EMT, the cytoskeleton, and cancer cell invasion

(2009) Mahmut Yilmaz et al.   CANCER AND METASTASIS REVIEWS

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Natural compounds for cancer treatment and prevention

(2009) Stefania Nobili et al.   PHARMACOLOGICAL RESEARCH

Epithelial-to-Mesenchymal Transition and Integrin-Linked Kinase Mediate Sensitivity to Epidermal Growth Factor Receptor Inhibition in Human Hepatoma Cells

(2008) B. C. Fuchs et al.   CANCER RESEARCH

Principal Component Analysis for Protein Folding Dynamics

(2008) Gia G. Maisuradze et al.   JOURNAL OF MOLECULAR BIOLOGY