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List of works by Mahmoud E. Soliman

'Piperazining' the catalytic gatekeepers: unraveling the pan-inhibition of SRC kinases; LYN, FYN and BLK by masitinib

scientific article published on 13 September 2019

A broad spectrum anti-HIV inhibitor significantly disturbs V1/V2 domain rearrangements of HIV-1 gp120 and inhibits virus entry

scientific article published on 8 October 2015

A comparative molecular dynamics study on BACE1 and BACE2 flap flexibility

scientific article

A critical survey of average distances between catalytic carboxyl groups in glycoside hydrolases.

scientific article published on 20 February 2014

A dual target of Plasmepsin IX and X: Unveiling the atomistic superiority of a core chemical scaffold in malaria therapy

scientific article published on 14 November 2018

A panoptic uncovering of the dynamical evolution of the Zika Virus NS5 methyltransferase binding site loops-zeroing in on the molecular landscape

scientific article published on 13 July 2018

A perspective on targeting non-structural proteins to combat neglected tropical diseases: Dengue, West Nile and Chikungunya viruses.

scientific article

Across the blood-brain barrier: Neurotherapeutic screening and characterization of naringenin as a novel CRMP-2 inhibitor in the treatment of Alzheimer's disease using bioinformatics and computational tools

scientific article

Adenosine Monophosphate-Activated Protein Kinase (AMPK) as a Diverse Therapeutic Target: A Computational Perspective

scientific article

Alcohol Metabolic Inefficiency: Structural Characterization of Polymorphism-Induced ALDH2 Dysfunctionality and Allosteric Site Identification for Design of Potential Wildtype Reactivators.

scientific article published on 12 April 2018

Allosteric inhibition abrogates dysregulated LFA-1 activation: Structural insight into mechanisms of diminished immunologic disease

scientific article published on 5 February 2018

An "All-In-One" Pharmacophoric Architecture for the Discovery of Potential Broad-Spectrum Anti-Flavivirus Drugs

scientific article published on 18 January 2018

An integrated molecular dynamics, principal component analysis and residue interaction network approach reveals the impact of M184V mutation on HIV reverse transcriptase resistance to lamivudine.

scientific article published on August 2014

An unexplored remarkable PNIPAM-osmolyte interaction study: An integrated experimental and simulation approach

scientific article published on 30 May 2017

An update on the discovery and development of selective heat shock protein inhibitors as anti-cancer therapy

scientific article published on 12 September 2018

Anti-oxidant behavior of functionalized chalcone-a combined quantum chemical and crystallographic structural investigation

Bifunctional Anti-HIV/TB Inhibitors: Perspective from In-Silico Design and Molecular Dynamics Simulations

article

Bioinformatics-based tools in drug discovery: the cartography from single gene to integrative biological networks

article

CF3 -Pyridinyl Substitution on Antimalarial Therapeutics: Probing Differential Ligand Binding and Dynamical Inhibitory Effects of a Novel Triazolopyrimidine-Based Inhibitor on Plasmodium falciparum Dihydroorotate Dehydrogenase

scientific article published on 11 November 2019

Can We Rely on Computational Predictions To Correctly Identify Ligand Binding Sites on Novel Protein Drug Targets? Assessment of Binding Site Prediction Methods and a Protocol for Validation of Predicted Binding Sites

scientific article published on 31 October 2016

Chikungunya virus (CHIKV) inhibitors from natural sources: a medicinal chemistry perspective

scientific article

Co-encapsulation of multi-lipids and polymers enhances the performance of vancomycin in lipid-polymer hybrid nanoparticles: In vitro and in silico studies

scientific article published on 29 December 2015

Co-inhibition as a strategic therapeutic approach to overcome rifampin resistance in tuberculosis therapy: atomistic insights

scientific article published on 29 June 2018

Comparison of the molecular dynamics and calculated binding free energies for nine FDA-approved HIV-1 PR drugs against subtype B and C-SA HIV PR.

scientific article published on 19 November 2012

Compensatory role of double mutation N348I/M184V on nevirapine binding landscape: insight from molecular dynamics simulation

scientific article published on October 2014

Computer-Aided Perspective for the Design of Flexible HIV Non- Nucleoside Reverse Transcriptase Inhibitors (NNRTIs): de-novo Drug Design, Virtual Screening and Molecular Dynamics Simulations

article

Could the FDA-approved anti-HIV PR inhibitors be promising anticancer agents? An answer from enhanced docking approach and molecular dynamics analyses

scientific article

Covalent Inhibition in Drug Discovery: Filling the Void in Literature

scientific article published on 01 January 2018

Covalent simulations of covalent/irreversible enzyme inhibition in drug discovery: a reliable technical protocol

scientific article published on 01 October 2018

Cover Image, Volume 119, Number 3, March 2018.

scientific article

Co‐Binding of JQ1 and Venetoclax Exhibited Synergetic Inhibitory Effect for Cancer Therapy; Potential Line of Treatment for the Waldenström Macroglobulinemia Lymphoma

scientific article published in 2022

Deciphering the 'Elixir of Life': Dynamic Perspectives into the Allosteric Modulation of Mitochondrial ATP Synthase by J147, a Novel Drug in the Treatment of Alzheimer's Disease

scientific article published on 28 May 2019

Deciphering the canonical blockade of activated Hageman factor (FXIIa) by benzamidine in the coagulation cascade: A thorough dynamical perspective

scientific article published on 21 July 2019

Diabetes mellitus caused by mutations in human insulin: analysis of impaired receptor binding of insulins Wakayama, Los Angeles and Chicago using pharmacoinformatics.

scientific article published on 7 March 2016

Distinguishing the optimal binding mechanism of an E3 ubiquitin ligase: Covalent versus noncovalent inhibition

scientific article published on 10 March 2019

Dual anti-inflammatory and selective inhibition mechanism of leukotriene A4 hydrolase/aminopeptidase: insights from comparative molecular dynamics and binding free energy analyses.

scientific article

Dual drug targeting of mutant Bcr-Abl induces inactive conformation: New strategy for the treatment of chronic myeloid leukemia and overcoming monotherapy resistance

scientific article

Dual‐Knockout of Mutant Isocitrate Dehydrogenase 1 and 2 Subtypes Towards Glioma Therapy: Structural Mechanistic Insights on the Role of Vorasidenib

scientific article published in 2021

Dynamic features of apo and bound HIV-Nef protein reveal the anti-HIV dimerization inhibition mechanism.

scientific article published on 10 September 2015

Dynamic perspectives into the mechanisms of mutation-induced p53-DNA binding loss and inactivation using active perturbation theory: Structural and molecular insights toward the design of potent reactivators in cancer therapy

scientific article published on 30 August 2018

Dynamics of allosteric modulation of lymphocyte function associated antigen-1 closure-open switch: unveiling the structural mechanisms associated with outside-in signaling activation

scientific article published on 16 September 2017

Ebola virus: A gap in drug design and discovery - experimental and computational perspective

scientific article

Emergence of a Promising Lead Compound in the Treatment of Triple Negative Breast Cancer: An Insight into Conformational Features and Ligand Binding Landscape of c-Src Protein with UM-164.

scientific article

Exploration of chlorinated thienyl chalcones: A new class of monoamine oxidase-B inhibitors

scientific article published in June 2016

Exploring the C-terminal tail dynamics: Structural and molecular perspectives into the therapeutic activities of novel CRMP-2 inhibitors, Naringenin and Naringenin-7-O- glucuronide, in the treatment of Alzheimer's disease

scientific article published on 05 December 2018

Exploring the Lapse in Druggability: Sequence Analysis, Structural Dynamics and Binding Site Characterization of K-RasG12C Variant, a Feasible Oncotherapeutics Target

scientific article published on 01 January 2018

Exploring the Structural Mechanism of Covalently Bound E3 Ubiquitin Ligase: Catalytic or Allosteric Inhibition?

scientific article published on 01 December 2018

Flap dynamics of plasmepsin proteases: insight into proposed parameters and molecular dynamics

scientific article (publication date: 2015)

Flap flexibility amongst plasmepsins I, II, III, IV, and V: Sequence, structural, and molecular dynamics analyses

scientific article published on 3 July 2015

From mutational inactivation to aberrant gain-of-function: Unraveling the structural basis of mutant p53 oncogenic transition

scientific article

Heat-shock protein 90 (Hsp90) as anticancer target for drug discovery: an ample computational perspective

scientific article published on 09 May 2015

Hybrid 2D/3D-quantitative structure-activity relationship and modeling studies perspectives of pepstatin A analogs as cathepsin D inhibitors.

scientific article

Hybrid Receptor-Bound/MM-GBSA-Per-residue Energy-Based Pharmacophore Modelling: Enhanced Approach for Identification of Selective LTA4H Inhibitors as Potential Anti-inflammatory Drugs

scientific article

Identification of Binding Mode and Prospective Structural Features of Novel Nef Protein Inhibitors as Potential Anti-HIV Drugs.

scientific article

Identification of Novel Potential gp120 of HIV-1 Antagonist Using Per-Residue Energy Contribution-Based Pharmacophore modelling

scientific article published on 10 May 2016

Identification of novel gyrase B inhibitors as potential anti-TB drugs: homology modelling, hybrid virtual screening and molecular dynamics simulations.

scientific article published in August 2013

Implementing QM in docking calculations: is it a waste of computational time?

scientific article published on 5 July 2017

In silico design and analysis of NS4B inhibitors against hepatitis C virus

scientific article published on 29 October 2020

Induced Mutation Proves a Potential Target for TB Therapy: A Molecular Dynamics Study on LprG

scientific article published on 02 August 2018

Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity

scientific article published on 11 September 2013

Integrated computational tools for identification of CCR5 antagonists as potential HIV-1 entry inhibitors: homology modeling, virtual screening, molecular dynamics simulations and 3D QSAR analysis.

scientific article

Investigation of flap flexibility of β-secretase using molecular dynamic simulations

scientific article

Ligand- and structure-based in silico studies to identify kinesin spindle protein (KSP) inhibitors as potential anticancer agents

scientific article

Lipid-Embedded Molecular Dynamics Simulation Model for Exploring the Reverse Prostaglandin D2 Agonism of CT-133 towards CRTH2 in the Treatment of Type-2 Inflammation Dependent Diseases

scientific article published on 20 February 2020

Mechanism of Inhibition of Hsp90 Dimerization by Gyrase B Inhibitor Coumermycin A1 (C-A1) Revealed by Molecular Dynamics Simulations and Thermodynamic Calculations

scientific article published on 4 July 2016

Mechanistic Insights into the Selective Dual BET and PLK1 Inhibitory Activity of a Novel Benzamide Compound in Castration‐Resistant Prostrate Cancer

scientific article published in 2021

Metal complexes in cancer therapy - an update from drug design perspective

scientific article

Microbes, not humans: exploring the molecular basis of Pseudouridimycin selectivity towards bacterial and not human RNA polymerase

scientific article published on 30 October 2018

Molecular Dynamics Simulations of Ligand-Induced Flap Conformational Changes in Cathepsin-D-A Comparative Study

scientific article

Monoamine oxidase inhibitory activity of 2-aryl-4H-chromen-4-ones.

scientific article

Multi-drug resistance profile of PR20 HIV-1 protease is attributed to distorted conformational and drug binding landscape: molecular dynamics insights

scientific article published on 11 February 2015

New drug design with covalent modifiers.

scientific article

Non-active site mutations disturb the loop dynamics, dimerization, viral budding and egress of VP40 of the Ebola virus

scientific article

Noteworthy effect of slight variation in aliphatic chain length of trisubstituted imidazole inhibitors against epidermal growth factor receptor L858R/T790M/C797S mutant in cancer therapy

scientific article published on 24 January 2019

Pentacycloundecane derived hydroxy acid peptides: a new class of irreversible non-scissile ether bridged type isoster as potential HIV-1 wild type C-SA protease inhibitors

scientific article published on 16 August 2011

Per-residue energy decomposition pharmacophore model to enhance virtual screening in drug discovery: a study for identification of reverse transcriptase inhibitors as potential anti-HIV agents

scientific article

Polyelectrolyte complex of vancomycin as a nanoantibiotic: Preparation, in vitro and in silico studies

scientific article

Potential Ebola drug targets – filling the gap: a critical step forward towards the design and discovery of potential drugs

Preparation and Optimization of Meropenem-Loaded Solid Lipid Nanoparticles: In Vitro Evaluation and Molecular Modeling

scientific article published on 8 December 2016

Probing Binding Landscapes and Molecular Recognition Mechanisms of Atypical Antipsychotic Drugs towards the Selective Targeting of D2 Dopamine Receptor

scientific article published on 21 August 2019

Probing Gallate-Mediated Selectivity and High-Affinity Binding of Epigallocatechin Gallate: a Way-Forward in the Design of Selective Inhibitors for Anti-apoptotic Bcl-2 Proteins

scientific article published on 29 August 2018

Quantum mechanics implementation in drug-design workflows: does it really help?

scientific article published on 31 August 2017

Re-emergence of an orphan therapeutic target for the treatment of resistant prostate cancer - a thorough conformational and binding analysis for ROR-γ protein

scientific article published on 28 December 2016

Recent advancements in the development of anti-tuberculosis drugs

scientific article published on 29 November 2016

Reversible versus irreversible inhibition modes of ERK2: a comparative analysis for ERK2 protein kinase in cancer therapy.

scientific article published on 9 April 2018

Review on the Biological Mechanisms Associated with Depo-Provera and HIV-1 Risk Acquisition in Women.

scientific article published on 3 June 2017

Road Map for the Structure-Based Design of Selective Covalent HCV NS3/4A Protease Inhibitors

scientific article published on 16 August 2017

Sequence, Structural Analysis and Metrics to Define the Unique Dynamic Features of the Flap Regions Among Aspartic Proteases

scientific article published on 31 July 2017

Sliding Clamp of DNA Polymerase III as a Drug Target for TB Therapy: Comprehensive Conformational and Binding Analysis from Molecular Dynamic Simulations.

scientific article published on 20 September 2016

Solving the riddle: Unraveling the mechanisms of blocking the binding of leukotoxin by therapeutic antagonists in periodontal diseases

scientific article published on 20 August 2018

Synergistic Interplay of The Co-administration of Rifampin And Newly Developed Anti-TB Drug: Could It Be a Promising New Line of TB Therapy?

scientific article published on 01 January 2018

Synthesis and molecular modelling studies of novel carbapeptide analogs for inhibition of HIV-1 protease.

scientific article published on 4 April 2012

Synthesis, screening and computational investigation of pentacycloundecane-peptoids as potent CSA-HIV PR inhibitors

article

Tailored-pharmacophore model to enhance virtual screening and drug discovery: a case study on the identification of potential inhibitors against drug-resistant Mycobacterium tuberculosis (3R)-hydroxyacyl-ACP dehydratases.

scientific article published on 20 June 2017

The binding landscape of plasmepsin V and the implications for flap dynamics

scientific article published on 11 March 2016

The impact of Thr91 mutation on c-Src resistance to UM-164: molecular dynamics study revealed a new opportunity for drug design

scientific article

The irony of chirality - unveiling the distinct mechanistic binding and activities of 1-(3-(4-amino-5-(7-methoxy-5-methylbenzo[b]thiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl)prop-2-en-1-one enantiomers as irreversible covalent FGFR

scientific article published on 01 January 2019

Theory and applications of covalent docking in drug discovery: merits and pitfalls

scientific article

Therapeutic, molecular and computational aspects of novel monoamine oxidase (MAO) inhibitors

scientific article

Ultra-small lipid-dendrimer hybrid nanoparticles as a promising strategy for antibiotic delivery: In vitro and in silico studies

scientific article published on 15 March 2016

Understanding the cross-resistance of oseltamivir to H1N1 and H5N1 influenza A neuraminidase mutations using multidimensional computational analyses

scientific article published on 31 July 2015

Using bioinformatics tools for the discovery of Dengue RNA-dependent RNA polymerase inhibitors

scientific article published on 25 September 2018

VP40 of the Ebola Virus as a Target for EboV Therapy: Comprehensive Conformational and Inhibitor Binding Landscape from Accelerated Molecular Dynamics.

scientific article

Weak spots inhibition in the Mycobacterium tuberculosis antigen 85C target for antitubercular drug design through selective irreversible covalent inhibitor-SER124

scientific article published on 06 November 2020

Zika virus NS5 protein potential inhibitors: an enhanced in silico approach in drug discovery

scientific article (publication date: 17 April 2017)

γ-Cyclodextrin capped silver nanoparticles for molecular recognition and enhancement of antibacterial activity of chloramphenicol

scientific article published on 11 January 2016

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