Virtual screening, pharmacokinetics, molecular dynamics and binding free energy analysis for small natural molecules against cyclin-dependent kinase 5 for Alzheimer’s disease

Recent developments with tau-based drug discovery

(2018) Khalid Iqbal et al.   Expert Opinion on Drug Discovery

Muscarinic and nicotinic acetylcholine receptor agonists: current scenario in Alzheimer's disease therapy

(2018) Stuti Verma et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Activity loss by H46A mutation in Mycobacterium tuberculosis isocitrate lyase is due to decrease in structural plasticity and collective motions of the active site

(2018) Rohit Shukla et al.   TUBERCULOSIS

Alternate pathway to ascorbate induced inhibition of Mycobacterium tuberculosis

(2018) Harish Shukla et al.   TUBERCULOSIS

Structural and energetic understanding of novel natural inhibitors of Mycobacterium tuberculosis malate synthase

(2018) Rohit Shukla et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

Phospho-Tau Impairs Nuclear-Cytoplasmic Transport

(2018) Timir Tripathi et al.   ACS Chemical Neuroscience

Computational and in-vitro validation of natural molecules as potential Acetylcholinesterase inhibitors and neuroprotective agents

(2018) Ashwani Kumar et al.   Current Alzheimer Research

Identification of potential inhibitors of Fasciola gigantica thioredoxin1: computational screening, molecular dynamics simulation, and binding free energy studies

(2017) Rohit Shukla et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Identification of novel natural inhibitors of Opisthorchis felineus cytochrome P450 using structure-based screening and molecular dynamic simulation

(2017) Rohit Shukla et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structure-based screening and molecular dynamics simulations offer novel natural compounds as potential inhibitors of Mycobacterium tuberculosis isocitrate lyase

(2017) Rohit Shukla et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural insights into natural compounds as inhibitors of Fasciola gigantica thioredoxin glutathione reductase

(2017) Rohit Shukla et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

Tau-based therapies in neurodegeneration: opportunities and challenges

(2017) Chuanzhou Li et al.   NATURE REVIEWS DRUG DISCOVERY

Designing of dual inhibitors for GSK-3β and CDK5: Virtual screening and in vitro biological activities study

(2017) Hongbo Xie et al.   Oncotarget

Distant Phe345 mutation compromises the stability and activity of Mycobacterium tuberculosis isocitrate lyase by modulating its structural flexibility

(2017) Harish Shukla et al.   Scientific Reports

Current and novel therapeutic molecules and targets in Alzheimer's disease

(2016) Ashwini Kumar et al.   JOURNAL OF THE FORMOSAN MEDICAL ASSOCIATION

A New Decision Tree to Solve the Puzzle of Alzheimer’s Disease Pathogenesis Through Standard Diagnosis Scoring System

(2016) Ashwani Kumar et al.   Interdisciplinary Sciences-Computational Life Sciences

The history and future of targeting cyclin-dependent kinases in cancer therapy

(2015) Uzma Asghar et al.   NATURE REVIEWS DRUG DISCOVERY

Discovery of thienoquinolone derivatives as selective and ATP non-competitive CDK5/p25 inhibitors by structure-based virtual screening

(2014) Arindam Chatterjee et al.   BIOORGANIC & MEDICINAL CHEMISTRY

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

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

Computational studies on Alzheimer’s disease associated pathways and regulatory patterns using microarray gene expression and network data: Revealed association with aging and other diseases

(2013) Priya P. Panigrahi et al.   JOURNAL OF THEORETICAL BIOLOGY

Tau Clearance Mechanisms and Their Possible Role in the Pathogenesis of Alzheimer Disease

(2013) Adrianne S. Chesser et al.   Frontiers in Neurology

Synthesis and structure-activity relationship of 4-(1,3-benzothiazol-2-yl)-thiophene-2-sulfonamides as cyclin-dependent kinase 5 (cdk5)/p25 inhibitors

(2012) Jonas Malmström et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Potent inhibitors of CDK5 derived from roscovitine: Synthesis, biological evaluation and molecular modelling

(2012) Luc Demange et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Alzheimer Mechanisms and Therapeutic Strategies

(2012) Yadong Huang et al.   CELL

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

Synthesis and evaluation of new potent inhibitors of CK1 and CDK5, two kinases involved in Alzheimer’s disease

(2012) Luc Demange et al.   MEDICINAL CHEMISTRY RESEARCH

The Many Faces of Tau

(2011) Meaghan Morris et al.   NEURON

Design, synthesis, and testing of an 6-O-linked series of benzimidazole based inhibitors of CDK5/p25

(2010) Prashi Jain et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors

(2010) Zaheer Ul Haq et al.   JOURNAL OF MOLECULAR MODELING

Probing the Biology of Alzheimer's Disease in Mice

(2010) Karen H. Ashe et al.   NEURON

In-Silico Approaches to Multi-target Drug Discovery

(2010) Xiao Hua Ma et al.   PHARMACEUTICAL RESEARCH

Design and synthesis of 6-oxo-1,6-dihydropyridines as CDK5 inhibitors

(2009) Matthew R. Kaller et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Targeting Cdk5 Activity in Neuronal Degeneration and Regeneration

(2009) Jyotshnabala Kanungo et al.   CELLULAR AND MOLECULAR NEUROBIOLOGY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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