List of works - Serdar Durdagi

3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors.

scientific article

3D QSAR/CoMFA and CoMSIA studies on antileukemic steroidal esters coupled with conformationally flexible nitrogen mustards.

scientific article published on November 2008

A QM protein-ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R).

scientific article published on 14 August 2017

A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis.

scientific article

AT1 antagonists: a patent review (2008 - 2012).

scientific article published on 23 August 2013

Acetylcholinesterase and carbonic anhydrase inhibitory properties of novel urea and sulfamide derivatives incorporating dopaminergic 2-aminotetralin scaffolds

scientific article published on 02 April 2016

An efficient synthesis of a rationally designed 1,5 disubstituted imidazole AT(1) angiotensin II receptor antagonist: reorientation of imidazole pharmacophore groups in losartan reserves high receptor affinity and confirms docking studies

scientific article published on 10 July 2010

An effort to discover the preferred conformation of the potent AMG3 cannabinoid analog when reaching the active sites of the cannabinoid receptors

scientific article published on 15 October 2011

Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking

scientific article

Antihypertensive drug valsartan in solution and at the AT1 receptor: conformational analysis, dynamic NMR spectroscopy, in silico docking, and molecular dynamics simulations

scientific article published in March 2009

Application of 3D QSAR CoMFA/CoMSIA and in silico docking studies on novel renin inhibitors against cardiovascular diseases.

scientific article published on 8 April 2009

Atomistic models for free energy evaluation of drug binding to membrane proteins.

scientific article published on January 2011

Atomistic molecular dynamics simulations of typical and atypical antipsychotic drugs at the dopamine D2 receptor (D2R) elucidates their inhibition mechanism

scientific article published on 29 February 2016

Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques.

scientific article published on 8 December 2015

Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations

scientific article published on 04 October 2011

Biochemical changes induced by grape seed extract and low level laser therapy administration during intraoral wound healing in rat liver: an experimental and in silico study

scientific article published on 9 March 2017

Biological Insights of the Dopaminergic Stabilizer ACR16 at the Binding Pocket of Dopamine D2 Receptor

scientific article published on 21 December 2016

Carbonic anhydrase inhibitors: Design, synthesis, kinetic, docking and molecular dynamics analysis of novel glycine and phenylalanine sulfonamide derivatives

scientific article published on 23 October 2015

Carbonic anhydrase inhibitory properties of novel benzylsulfamides using molecular modeling and experimental studies

scientific article published in August 2014

Characterization, in Vivo Evaluation, and Molecular Modeling of Different Propofol-Cyclodextrin Complexes To Assess Their Drug Delivery Potential at the Blood-Brain Barrier Level.

scientific article published on 2 September 2016

Cholesterol up-regulates neuronal G protein-gated inwardly rectifying potassium (GIRK) channel activity in the hippocampus.

scientific article published on 17 February 2017

Combinatorial Peptide Library Screening for Discovery of Diverse α-glucosidase Inhibitors Using Molecular Dynamics Simulations and Binary QSAR Models

scientific article published on 8 February 2018

Combined 3D QSAR and molecular docking studies to reveal novel cannabinoid ligands with optimum binding activity

scientific article

Combined molecular modeling and cholinesterase inhibition studies on some natural and semisynthetic O-alkylcoumarin derivatives

scientific article published on 26 November 2018

Combined receptor and ligand-based approach to the universal pharmacophore model development for studies of drug blockade to the hERG1 pore domain.

scientific article published on 11 January 2011

Comparative molecular dynamics simulations of the potent synthetic classical cannabinoid ligand AMG3 in solution and at binding site of the CB1 and CB2 receptors

scientific article published on 14 June 2008

Comparison of thermal effects of stilbenoid analogs in lipid bilayers using differential scanning calorimetry and molecular dynamics: correlation of thermal effects and topographical position with antioxidant activity

scientific article published on 08 May 2011

Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations

scientific article published on 22 October 2008

Design, synthesis and biological evaluation of novel nitroaromatic compounds as potent glutathione reductase inhibitors

scientific article published on 13 July 2011

Designing of multi-targeted molecules using combination of molecular screening and in silico drug cardiotoxicity prediction approaches.

scientific article published on 6 March 2014

Development of accurate binding affinity predictions of novel renin inhibitors through molecular docking studies

scientific article

Discovering novel carbonic anhydrase type IX (CA IX) inhibitors from seven million compounds using virtual screening and in vitro analysis.

scientific article published on 7 May 2015

Discovery of Klotho peptide antagonists against Wnt3 and Wnt3a target proteins using combination of protein engineering, protein-protein docking, peptide docking and molecular dynamics simulations

scientific article published on 21 October 2016

Discovery of potent carbonic anhydrase and acetylcholine esterase inhibitors: novel sulfamoylcarbamates and sulfamides derived from acetophenones

scientific article published on 14 April 2015

Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies

scientific article published on 9 August 2017

Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies

scientific article published on 24 October 2017

Effects of propolis, caffeic acid phenethyl ester, and pollen on renal injury in hypertensive rat: An experimental and theoretical approach

scientific article

Elucidation of conformational states, dynamics, and mechanism of binding in human κ-opioid receptor complexes

scientific article

First universal pharmacophore model for hERG1 K+ channel activators: acthER.

scientific article published on 05 April 2017

Formation of the inclusion complex of water soluble fluorescent calix[4]arene and naringenin: solubility, cytotoxic effect and molecular modeling studies

scientific article published on 11 October 2019

Fullerene-based inhibitors of HIV-1 protease

scientific article published on December 2015

Host-Guest Interactions between Candesartan and Its Prodrug Candesartan Cilexetil in Complex with 2-Hydroxypropyl-β-cyclodextrin: On the Biological Potency for Angiotensin II Antagonism

scientific article published on 13 February 2019

Identification of novel cholesterol-binding regions in Kir2 channels

scientific article published on 09 September 2013

Identification of novel serotonin reuptake inhibitors targeting central and allosteric binding sites: A virtual screening and molecular dynamics simulations study.

scientific article

In silico design of novel hERG-neutral sildenafil-like PDE5 inhibitors.

scientific article published in September 2016

In silico drug screening approach for the design of magic bullets: a successful example with anti-HIV fullerene derivatized amino acids

scientific article

In silico investigation of PARP-1 catalytic domains in holo and apo states for the design of high-affinity PARP-1 inhibitors

scientific article published on 17 June 2015

In vitro and in silico approaches to appraise Polygonum maritimum L. as a source of innovative products with anti-ageing potential

scholarly article in Industrial Crops and Products, vol. 111, January 2018

Inhibition of human carbonic anhydrase isozymes I, II and VI with a series of bisphenol, methoxy and bromophenol compounds

scientific article published on 04 August 2011

Inhibition of mammalian carbonic anhydrases I-XIV with grayanotoxin III: solution and in silico studies.

scientific article

Insights into the molecular basis of action of the AT1 antagonist losartan using a combined NMR spectroscopy and computational approach

scientific article

Insights into the molecular mechanism of hERG1 channel activation and blockade by drugs.

scientific article published on January 2010

Instant determination of the artemisinin from various Artemisia annua L. extracts by LC‐ESI‐MS/MS and their in‐silico modelling and in vitro antiviral activity studies against SARS‐CoV‐2

scientific article published in 2021

Integration of multi-scale molecular modeling approaches with experiments for the in silico guided design and discovery of novel hERG-Neutral antihypertensive oxazalone and imidazolone derivatives and analysis of their potential restrictive effects

scientific article published on 11 December 2017

Interaction of carbonic anhydrase isozymes I, II, and IX with some pyridine and phenol hydrazinecarbothioamide derivatives

scientific article published on 13 October 2015

Interactions at the bilayer interface and receptor site induced by the novel synthetic pyrrolidinone analog MMK3.

scientific article published on 17 November 2009

Investigating the molecular mechanism of staphylococcal DNA gyrase inhibitors: A combined ligand-based and structure-based resources pipeline

Investigation of Inhibition Mechanism of Chemokine Receptor CCR5 by Micro-second Molecular Dynamics Simulations.

scientific article published on 24 August 2015

Investigation of PDE5/PDE6 and PDE5/PDE11 selective potent tadalafil-like PDE5 inhibitors using combination of molecular modeling approaches, molecular fingerprint-based virtual screening protocols and structure-based pharmacophore development.

scientific article published in December 2017

Investigation of inhibition of human glucose 6-phosphate dehydrogenase by some 99mTc chelators by in silico and in vitro methods

scientific article published on 03 May 2016

Kinetic and docking studies of cytosolic/tumor-associated carbonic anhydrase isozymes I, II and IX with some hydroxylic compounds

scientific article published on 4 December 2015

Kinetic and docking studies of phenol-based inhibitors of carbonic anhydrase isoforms I, II, IX and XII evidence a new binding mode within the enzyme active site

article

Kinetic and in silico analysis of thiazolidin-based inhibitors of α-carbonic anhydrase isoenzymes

scientific article published on 23 November 2012

Kinetic and in silico studies of hydroxy-based inhibitors of carbonic anhydrase isoforms I and II.

scientific article published on 13 February 2015

Leveraging NMR and X-ray Data of the Free Ligands to Build Better Drugs Targeting Angiotensin II Type 1 G-Protein Coupled Receptor

scientific article

Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions.

scientific article published on 5 February 2015

Modeling of open, closed, and open-inactivated states of the hERG1 channel: structural mechanisms of the state-dependent drug binding.

scientific article published on 2 October 2012

Molecular Simulations of Solved Co-crystallized X-Ray Structures Identify Action Mechanisms of PDEδ Inhibitors.

scientific article published on September 2015

Molecular modeling and in vitro approaches towards cholinesterase inhibitory effect of some natural xanthohumol, naringenin, and acyl phloroglucinol derivatives.

scientific article published on 6 March 2018

Mutated form (G52E) of inactive diphtheria toxin CRM197: molecular simulations clearly display effect of the mutation to NAD binding

scientific article published on 02 February 2016

NS1643 interacts around L529 of hERG to alter voltage sensor movement on the path to activation.

scientific article

Nanoscale enzyme inhibitors: fullerenes inhibit carbonic anhydrase by occluding the active site entrance

scientific article published on 15 March 2010

Novel tumor necrosis factor-α (TNF-α) inhibitors from small molecule library screening for their therapeutic activity profiles against rheumatoid arthritis using target-driven approaches and binary QSAR models

scientific article published on 23 December 2018

Oligomerization and Cooperativity in GPCRs from the Perspective of the Angiotensin AT1 and Dopamine D2 Receptors

scientific article published on 20 April 2018

Proposing Novel MAO-B Hit Inhibitors Using Multidimensional Molecular Modeling Approaches and Application of Binary QSAR Models for Prediction of Their Therapeutic Activity, Pharmacokinetic and Toxicity Properties

scientific article published on 07 May 2018

Proposing novel MDM2 inhibitors: Combined physics-driven high-throughput virtual screening and in vitro studies

scientific article published on 01 July 2020

Proposing novel TNFα direct inhibitor Scaffolds using fragment-docking based e-pharmacophore modeling and binary QSAR-based virtual screening protocols pipeline

scientific article published on 24 August 2018

Protein–Protein Interactions: Inhibition of Mammalian Carbonic Anhydrases I–XV by the Murine Inhibitor of Carbonic Anhydrase and Other Members of the Transferrin Family

scientific article published on 18 May 2012

Recent developments of carbonic anhydrase inhibitors as potential drugs

scientific article

Rehabilitating drug-induced long-QT promoters: in-silico design of hERG-neutral cisapride analogues with retained pharmacological activity

scientific article

Role of the pH in state-dependent blockade of hERG currents

scientific article published on 12 October 2016

Strategies in the Rational Drug Design ⬇️

scientific article published on January 1, 2011

Structural Investigation of the Dopamine-2 Receptor Agonist Bromocriptine Binding to Dimeric D2HighR and D2LowR States

scientific article published on 14 March 2018

Structural investigation of vesnarinone at the pore domains of open and open-inactivated states of hERG1 K+ channel.

scientific article published on 6 September 2017

Structural modeling of the N-terminal signal-receiving domain of IκBα.

scientific article published on 23 June 2015

Structural refinement of the hERG1 pore and voltage-sensing domains with ROSETTA-membrane and molecular dynamics simulations.

scientific article published on November 2010

Structure driven design of novel human ether-a-go-go-related-gene channel (hERG1) activators

scientific article

Structure-activity relationships for the interaction of 5,10-dihydroindeno[1,2-b]indole derivatives with human and bovine carbonic anhydrase isoforms I, II, III, IV and VI

scientific article published on 20 December 2011

Structure-based design of hERG-neutral antihypertensive oxazalone and imidazolone derivatives

scientific article published on 18 October 2017

Structure-based design of hERG-neutral antihypertensive oxazalone and imidazolone derivatives

scientific article

Structure-guided topographic mapping and mutagenesis to elucidate binding sites for the human ether-a-go-go-related gene 1 potassium channel (KCNH2) activator NS1643

scientific article published on 09 May 2012

Synthesis of 1,4-bis(indolin-1-ylmethyl)benzene derivatives and their structure-activity relationships for the interaction of human carbonic anhydrase isoforms I and II

scientific article published on 10 October 2012

Synthesis of Some Novel Norbornene-Fused Pyridazines as Potent Inhibitors of Carbonic Anhydrase and Acetylcholinesterase

article

Synthesis, anticholinesterase activity and molecular modeling study of novel carbamate-substituted thymol/carvacrol derivatives

scientific article published on 26 December 2016

Synthesis, biological activity and multiscale molecular modeling studies for coumaryl-carboxamide derivatives as selective carbonic anhydrase IX inhibitors.

scientific article published in December 2017

Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models

scientific article published on 05 October 2018

The application of 3D-QSAR studies for novel cannabinoid ligands substituted at the C1' position of the alkyl side chain on the structural requirements for binding to cannabinoid receptors CB1 and CB2.

scientific article

The discovery of new potent non-peptide Angiotensin II AT1 receptor blockers: a concise synthesis, molecular docking studies and biological evaluation of N-substituted 5-butylimidazole derivatives

scientific article

The effects of pollen, propolis, and caffeic acid phenethyl ester on tyrosine hydroxylase activity and total RNA levels in hypertensive rats caused by nitric oxide synthase inhibition: experimental, docking and molecular dynamic studies.

scientific article

The signaling pathway of dopamine D2 receptor (D2R) activation using normal mode analysis (NMA) and the construction of pharmacophore models for D2R ligands.

scientific article published in July 2016

The synthesis of novel sulfamides derived from β-benzylphenethylamines as acetylcholinesterase, butyrylcholinesterase and carbonic anhydrase enzymes inhibitors

scientific article published on 23 August 2017

Toward Understanding the Impact of Dimerization Interfaces in Angiotensin II Type 1 Receptor

scientific article published on 13 September 2019

Virtual drug repurposing study against SARS-CoV-2 TMPRSS2 target

scientific article published on 21 June 2020

Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study

scientific article

Virtual screening of small molecules databases for discovery of novel PARP-1 inhibitors: combination of in silico and in vitro studies

scientific article published on 17 July 2016

List of works by Serdar Durdagi

3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors.

3D QSAR/CoMFA and CoMSIA studies on antileukemic steroidal esters coupled with conformationally flexible nitrogen mustards.

A QM protein-ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R).

A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis.

AT1 antagonists: a patent review (2008 - 2012).

Acetylcholinesterase and carbonic anhydrase inhibitory properties of novel urea and sulfamide derivatives incorporating dopaminergic 2-aminotetralin scaffolds

An efficient synthesis of a rationally designed 1,5 disubstituted imidazole AT(1) angiotensin II receptor antagonist: reorientation of imidazole pharmacophore groups in losartan reserves high receptor affinity and confirms docking studies

An effort to discover the preferred conformation of the potent AMG3 cannabinoid analog when reaching the active sites of the cannabinoid receptors

Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking

Antihypertensive drug valsartan in solution and at the AT1 receptor: conformational analysis, dynamic NMR spectroscopy, in silico docking, and molecular dynamics simulations

Application of 3D QSAR CoMFA/CoMSIA and in silico docking studies on novel renin inhibitors against cardiovascular diseases.

Atomistic models for free energy evaluation of drug binding to membrane proteins.

Atomistic molecular dynamics simulations of typical and atypical antipsychotic drugs at the dopamine D2 receptor (D2R) elucidates their inhibition mechanism

Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques.

Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations

Biochemical changes induced by grape seed extract and low level laser therapy administration during intraoral wound healing in rat liver: an experimental and in silico study

Biological Insights of the Dopaminergic Stabilizer ACR16 at the Binding Pocket of Dopamine D2 Receptor

Carbonic anhydrase inhibitors: Design, synthesis, kinetic, docking and molecular dynamics analysis of novel glycine and phenylalanine sulfonamide derivatives

Carbonic anhydrase inhibitory properties of novel benzylsulfamides using molecular modeling and experimental studies

Characterization, in Vivo Evaluation, and Molecular Modeling of Different Propofol-Cyclodextrin Complexes To Assess Their Drug Delivery Potential at the Blood-Brain Barrier Level.

Cholesterol up-regulates neuronal G protein-gated inwardly rectifying potassium (GIRK) channel activity in the hippocampus.

Combinatorial Peptide Library Screening for Discovery of Diverse α-glucosidase Inhibitors Using Molecular Dynamics Simulations and Binary QSAR Models

Combined 3D QSAR and molecular docking studies to reveal novel cannabinoid ligands with optimum binding activity

Combined molecular modeling and cholinesterase inhibition studies on some natural and semisynthetic O-alkylcoumarin derivatives

Combined receptor and ligand-based approach to the universal pharmacophore model development for studies of drug blockade to the hERG1 pore domain.

Comparative molecular dynamics simulations of the potent synthetic classical cannabinoid ligand AMG3 in solution and at binding site of the CB1 and CB2 receptors

Comparison of thermal effects of stilbenoid analogs in lipid bilayers using differential scanning calorimetry and molecular dynamics: correlation of thermal effects and topographical position with antioxidant activity

Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations

Design, synthesis and biological evaluation of novel nitroaromatic compounds as potent glutathione reductase inhibitors

Designing of multi-targeted molecules using combination of molecular screening and in silico drug cardiotoxicity prediction approaches.

Development of accurate binding affinity predictions of novel renin inhibitors through molecular docking studies

Discovering novel carbonic anhydrase type IX (CA IX) inhibitors from seven million compounds using virtual screening and in vitro analysis.

Discovery of Klotho peptide antagonists against Wnt3 and Wnt3a target proteins using combination of protein engineering, protein-protein docking, peptide docking and molecular dynamics simulations

Discovery of potent carbonic anhydrase and acetylcholine esterase inhibitors: novel sulfamoylcarbamates and sulfamides derived from acetophenones

Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies

Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies

Effects of propolis, caffeic acid phenethyl ester, and pollen on renal injury in hypertensive rat: An experimental and theoretical approach

Elucidation of conformational states, dynamics, and mechanism of binding in human κ-opioid receptor complexes

First universal pharmacophore model for hERG1 K+ channel activators: acthER.

Formation of the inclusion complex of water soluble fluorescent calix[4]arene and naringenin: solubility, cytotoxic effect and molecular modeling studies

Fullerene-based inhibitors of HIV-1 protease

Host-Guest Interactions between Candesartan and Its Prodrug Candesartan Cilexetil in Complex with 2-Hydroxypropyl-β-cyclodextrin: On the Biological Potency for Angiotensin II Antagonism

Identification of novel cholesterol-binding regions in Kir2 channels

Identification of novel serotonin reuptake inhibitors targeting central and allosteric binding sites: A virtual screening and molecular dynamics simulations study.

In silico design of novel hERG-neutral sildenafil-like PDE5 inhibitors.

In silico drug screening approach for the design of magic bullets: a successful example with anti-HIV fullerene derivatized amino acids

In silico investigation of PARP-1 catalytic domains in holo and apo states for the design of high-affinity PARP-1 inhibitors

In vitro and in silico approaches to appraise Polygonum maritimum L. as a source of innovative products with anti-ageing potential

Inhibition of human carbonic anhydrase isozymes I, II and VI with a series of bisphenol, methoxy and bromophenol compounds

Inhibition of mammalian carbonic anhydrases I-XIV with grayanotoxin III: solution and in silico studies.

Insights into the molecular basis of action of the AT1 antagonist losartan using a combined NMR spectroscopy and computational approach

Insights into the molecular mechanism of hERG1 channel activation and blockade by drugs.

Instant determination of the artemisinin from various <i>Artemisia annua L</i>. extracts by LC‐ESI‐MS/MS and their <i>in‐silico</i> modelling and <i>in vitro</i> antiviral activity studies against SARS‐CoV‐2

Integration of multi-scale molecular modeling approaches with experiments for the in silico guided design and discovery of novel hERG-Neutral antihypertensive oxazalone and imidazolone derivatives and analysis of their potential restrictive effects

Interaction of carbonic anhydrase isozymes I, II, and IX with some pyridine and phenol hydrazinecarbothioamide derivatives

Interactions at the bilayer interface and receptor site induced by the novel synthetic pyrrolidinone analog MMK3.

Investigating the molecular mechanism of staphylococcal DNA gyrase inhibitors: A combined ligand-based and structure-based resources pipeline

Investigation of Inhibition Mechanism of Chemokine Receptor CCR5 by Micro-second Molecular Dynamics Simulations.

Investigation of PDE5/PDE6 and PDE5/PDE11 selective potent tadalafil-like PDE5 inhibitors using combination of molecular modeling approaches, molecular fingerprint-based virtual screening protocols and structure-based pharmacophore development.

Investigation of inhibition of human glucose 6-phosphate dehydrogenase by some 99mTc chelators by in silico and in vitro methods

Kinetic and docking studies of cytosolic/tumor-associated carbonic anhydrase isozymes I, II and IX with some hydroxylic compounds

Kinetic and docking studies of phenol-based inhibitors of carbonic anhydrase isoforms I, II, IX and XII evidence a new binding mode within the enzyme active site

Kinetic and in silico analysis of thiazolidin-based inhibitors of α-carbonic anhydrase isoenzymes

Kinetic and in silico studies of hydroxy-based inhibitors of carbonic anhydrase isoforms I and II.

Leveraging NMR and X-ray Data of the Free Ligands to Build Better Drugs Targeting Angiotensin II Type 1 G-Protein Coupled Receptor

Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions.

Modeling of open, closed, and open-inactivated states of the hERG1 channel: structural mechanisms of the state-dependent drug binding.

Molecular Simulations of Solved Co-crystallized X-Ray Structures Identify Action Mechanisms of PDEδ Inhibitors.

Molecular modeling and in vitro approaches towards cholinesterase inhibitory effect of some natural xanthohumol, naringenin, and acyl phloroglucinol derivatives.

Mutated form (G52E) of inactive diphtheria toxin CRM197: molecular simulations clearly display effect of the mutation to NAD binding

NS1643 interacts around L529 of hERG to alter voltage sensor movement on the path to activation.

Nanoscale enzyme inhibitors: fullerenes inhibit carbonic anhydrase by occluding the active site entrance

Novel tumor necrosis factor-α (TNF-α) inhibitors from small molecule library screening for their therapeutic activity profiles against rheumatoid arthritis using target-driven approaches and binary QSAR models

Oligomerization and Cooperativity in GPCRs from the Perspective of the Angiotensin AT1 and Dopamine D2 Receptors

Proposing Novel MAO-B Hit Inhibitors Using Multidimensional Molecular Modeling Approaches and Application of Binary QSAR Models for Prediction of Their Therapeutic Activity, Pharmacokinetic and Toxicity Properties

Proposing novel MDM2 inhibitors: Combined physics-driven high-throughput virtual screening and in vitro studies

Proposing novel TNFα direct inhibitor Scaffolds using fragment-docking based e-pharmacophore modeling and binary QSAR-based virtual screening protocols pipeline

Protein–Protein Interactions: Inhibition of Mammalian Carbonic Anhydrases I–XV by the Murine Inhibitor of Carbonic Anhydrase and Other Members of the Transferrin Family

Recent developments of carbonic anhydrase inhibitors as potential drugs