List of works - Zaheer Ul-Haq

2-Oxo-1,2,3,4-tetrahydropyrimidines Ethyl Esters as Potent β- Glucuronidase Inhibitors: One-pot Synthesis, In vitro and In silico Studies

scientific article published on 01 January 2018

3D structure prediction of human β1-adrenergic receptor via threading-based homology modeling for implications in structure-based drug designing

scientific article

3D-QSAR Studies on Barbituric Acid Derivatives as Urease Inhibitors and the Effect of Charges on the Quality of a Model

scientific article published on 30 April 2016

4-Benzyloxylonchocarpin and Muracatanes A-C from Ranunculus muricatus L. and Their Biological Effects

scientific article published on 17 November 2020

5-Acetyl-6-methyl-4-aryl-3,4-dihydropyrimidin-2(1H)-ones: As potent urease inhibitors; synthesis, in vitro screening, and molecular modeling study

scientific article published on 2 November 2017

A combined 3D-QSAR and docking studies for the In-silico prediction of HIV-protease inhibitors

scientific article

A combined 3D-QSAR and molecular docking strategy to understand the binding mechanism of (V600E)B-RAF inhibitors.

scientific article

A novel pharmacophore model to identify leads for simultaneous inhibition of anti-coagulation and anti-inflammatory activities of snake venom phospholipase A(2)

scientific article published on 30 January 2012

Active site characterization and structure based 3D-QSAR studies on non-redox type 5-lipoxygenase inhibitors

scientific article published on April 2016

Amphiphilic desmuramyl peptides for the rational design of new vaccine adjuvants: Synthesis, in vitro modulation of inflammatory response and molecular docking studies

scientific article published on 21 September 2020

Analyzing the Behavior of Neuronal Pathways in Alzheimer's Disease Using Petri Net Modeling Approach.

scientific article

Anti-hyperglycemic and anti-hyperlipidemic effects of rhinacanthins-rich extract from Rhinacanthus nasutus leaves in nicotinamide-streptozotocin induced diabetic rats

scientific article published on 05 March 2019

Atom and receptor based 3D QSAR models for generating new conformations from pyrazolopyrimidine as IL-2 inducible tyrosine kinase inhibitors.

scientific article published on 27 March 2017

Benzylidine indane-1,3-diones: As novel urease inhibitors; synthesis, in vitro, and in silico studies

scientific article published on 19 September 2018

Binding site identification and role of permanent water molecule of PIM-3 kinase: A molecular dynamics study

scientific article published on 15 September 2015

Bioactivity, Safety, and Efficacy of Amphotericin B Nanomicellar Aerosols Using Sodium Deoxycholate Sulfate as the Lipid Carrier.

scientific article published on 24 April 2018

Bioinformatics: A rational combine approach used for the identification and in-vitro activity evaluation of potent β-Glucuronidase inhibitors

scientific article published in PLoS ONE

Bioisosteric approach in designing new monastrol derivatives: an investigation on their ADMET prediction using in silico derived parameters

scientific article published on 12 September 2013

Biology-oriented drug synthesis (BIODS), in vitro urease inhibitory activity, and in silico studies on ibuprofen derivatives

scientific article published on 21 January 2020

Biomolecular interactions of amphotericin B nanomicelles with serum albumins: A combined biophysical and molecular docking approach

scientific article published on 21 July 2018

Brine shrimp lethality assay 'an effective prescreen': microwave-assisted synthesis, BSL toxicity and 3DQSAR studies-based designing, docking and antitumor evaluation of potent chalcones

scientific article

Catalytic asymmetric synthesis of indole derivatives as novel α-glucosidase inhibitors in vitro

scientific article published on 15 May 2018

Characterization of cryptic allosteric site at IL-4Rα: New paradigm towards IL-4/IL-4R inhibition

scientific article published on 02 November 2018

Characterization of the interactions between coumarin-derivatives and acetylcholinesterase: Examination by NMR and docking simulations

scientific article published on 14 July 2018

CoMFA and CoMSIA 3D-QSAR analysis on hydroxamic acid derivatives as urease inhibitors

scientific article published on 01 February 2009

Combined pharmacophore and 3D-QSAR study on a series of Staphylococcus aureus Sortase A inhibitors

scientific article

Computational and biological characterization of fusion proteins of two insecticidal proteins for control of insect pests.

scientific article

Coumarin derivatives as acetyl- and butyrylcholinestrase inhibitors: An in vitro, molecular docking, and molecular dynamics simulations study.

scientific article published on 28 April 2019

Crude to leads: a triple-pronged direct NMR approach in coordination with docking simulation.

scientific article

Design of new and potent diethyl thiobarbiturates as urease inhibitors: a computational approach

scientific article

Design, Synthesis and Docking Studies of Flavokawain B Type Chalcones and Their Cytotoxic Effects on MCF-7 and MDA-MB-231 Cell Lines.

scientific article published on 8 March 2018

Discovery of Potential Chemical Probe as Inhibitors of CXCL12 Using Ligand-Based Virtual Screening and Molecular Dynamic Simulation

scientific article published on 20 October 2020

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

scientific article published on 5 August 2010

Docking based 3D-QSAR studies applied at the BRAF inhibitors to understand the binding mechanism.

scientific article

Dynamic changes in the secondary structure of ECE-1 and XCE account for their different substrate specificities

scientific article

Effect of sodium deoxycholate sulfate on outer membrane permeability and neutralization of bacterial lipopolysaccharides by polymyxin B formulations

scientific article published on 23 March 2020

Eriodictyol stimulates insulin secretion through cAMP/PKA signaling pathway in mice islets.

scientific article published on 8 December 2017

Exploring Novel N-Myristoyltransferase Inhibitors: A Molecular Dynamics Simulation Approach

scientific article published on 15 August 2019

Gd-Complexes of New Arylpiperazinyl Conjugates of DTPA-Bis(amides): Synthesis, Characterization and Magnetic Relaxation Properties.

scientific article

Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach

scientific article published on 13 April 2020

Identification of novel Epac2 antagonists through in silico and in vitro analyses

scientific article published on 28 July 2020

Identification of novel Interleukin-2 inhibitors through computational approaches.

scientific article published on 14 March 2013

Identification of potent urease inhibitors via ligand- and structure-based virtual screening and in vitro assays

scientific article published on 17 February 2010

Immunosuppressive activity of buxidin and E-buxenone from Buxus hyrcana

scientific article published on 19 January 2010

In silico and in vitro immunomodulatory studies on compounds of Lindelofia stylosa.

scientific article

In silico based investigation of dynamic variations in neprilysin (NEP and NEP2) proteins for extracting the point of specificity

scientific article published on 5 February 2016

In silico identification and evaluation of leads for the simultaneous inhibition of protease and helicase activities of HCV NS3/4A protease using complex based pharmacophore mapping and virtual screening

scientific article

In silico identification of novel inhibitors against Plasmodium falciparum dihydroorate dehydrogenase.

scientific article published on 20 December 2012

In silico modeling of the specific inhibitory potential of thiophene-2,3-dihydro-1,5-benzothiazepine against BChE in the formation of beta-amyloid plaques associated with Alzheimer's disease

scientific article

In silico studies of urease inhibitors to explore ligand-enzyme interactions

scientific article published on 01 February 2009

In-silico analysis of chromone containing sulfonamide derivatives as human carbonic anhydrase inhibitors

scientific article published on 01 June 2013

In-silico designing and characterization of binding modes of two novel inhibitors for CB1 receptor against obesity by classical 3D-QSAR approach

scientific article published on 17 March 2019

In-silico identification of the binding mode of synthesized adamantyl derivatives inside cholinesterase enzymes

scientific article

In-vitro immunomodulatory and anti-cancerous activities of biotransformed products of Dianabol through Azadirachta indica and its molecular docking studies.

scientific article published on 07 October 2013

Inhibitory Effects of Myrtucommuacetalone 1 (MCA-1) from Myrtus communis on Inflammatory Response in Mouse Macrophages

scientific article published on 18 December 2019

Interleukin-4 receptor signaling and its binding mechanism: A therapeutic insight from inhibitors tool box.

scientific article published on 30 April 2016

Ligand-based 3D-QSAR studies of diaryl acyl-sulfonamide analogues as human umbilical vein endothelial cells inhibitors stimulated by VEGF

scientific article published on 22 February 2011

Ligand-based 3D-QSAR studies of physostigmine analogues as acetylcholinesterase inhibitors

scientific article published on 15 October 2009

Molecular docking simulation studies on potent butyrylcholinesterase inhibitors obtained from microbial transformation of dihydrotestosterone.

scientific article

Molecular dynamics simulation of Axillaridine-A: a potent natural cholinesterase inhibitor

scientific article published on 01 October 2009

Molecular dynamics simulation of mammalian 15S-lipoxygenase with AMBER force field ⬇️

scientific article published on March 1, 2011

Molecular dynamics simulations reveal structural insights into inhibitor binding modes and mechanism of casein kinase II inhibitors.

scientific article published on 12 March 2018

Natural flavonoid α-glucosidase inhibitors from Retama raetam: Enzyme inhibition and molecular docking reveal important interactions with the enzyme active site

scientific article published on 01 April 2019

Novel 4,6-Disubstituted s-Triazin-2-yl Amino Acid Derivatives as Promising Antifungal Agents

scientific article published on 21 October 2020

Optimization of Structure Based Virtual Screening Protocols Against Thymidine Monophosphate Kinase Inhibitors as Antitubercular Agents.

scientific article

Pharmacologically Safe Nanomicelles of Amphotericin B With Lipids: Nuclear Magnetic Resonance and Molecular Docking Approach

scientific article published on 25 August 2017

Pharmacophore model-based virtual screening, docking, biological evaluation and molecular dynamics simulations for inhibitors discovery against α-tryptophan synthase from Mycobacterium tuberculosis

scientific article published on 25 January 2020

Phenylpyrazalopyrimidines as Tyrosine Kinase Inhibitors: Synthesis, Antiproliferative Activity, and Molecular Simulations

scientific article published on 02 May 2020

Pregnane-Type Steroidal Alkaloids ofSarcococca saligna: a New Class of Cholinesterase Inhibitors

article by Atta-ur-Rahman et al published 25 August 2002 in Helvetica Chimica Acta

Probing the mechanism of peptide binding to REV response element RNA of HIV-1; MD simulations and free energy calculations

scientific article published on 15 December 2020

Protein kinase A-dependent insulinotropic effect of selected flavonoids

scientific article published on 10 July 2018

Purification and Characterization of a Nonspecific Lipid Transfer Protein 1 (nsLTP1) from Ajwain (Trachyspermum ammi) Seeds

scientific article published on 11 March 2019

Reprofiling of full-length phosphonated carbocyclic 2'-oxa-3'-aza-nucleosides toward antiproliferative agents: Synthesis, antiproliferative activity, and molecular docking study.

scientific article published on 29 March 2017

Structural and Functional Characterization of RNA-binding Site of Rev and Rev-Response-Element RNA Complex via All Atom Molecular Dynamics Simulations

Structural basis of binding and rationale for the potent urease inhibitory activity of biscoumarins.

scientific article

Structural insight into TNF-α inhibitors through combining pharmacophore-based virtual screening and molecular dynamic simulation

scientific article published on 24 July 2020

Structure based virtual screening-driven identification of monastrol as a potent urease inhibitor.

scientific article

Structure-based 3D-QSAR models and dynamics analysis of novel N-benzyl pyridinone as p38α MAP kinase inhibitors for anticytokine activity.

scientific article

Superoxide Scavenging and Antiglycation Activity of Rhinacanthins-rich Extract Obtained from the Leaves of Rhinacanthus nasutus.

scientific article published in October 2017

Synthesis and QSAR analysis of chalcone derivatives as nitric oxide inhibitory agent

Synthesis and anti-Cancer Activity of a New Hybrid Based Spirooxindole-Pyrrolidine -Thiochromene Scaffolds via [3 + 2] Cycloaddition Reaction: Computational Investigation

scientific article published on 27 February 2022

Synthesis and biological activity of oxadiazole and triazolothiadiazole derivatives as tyrosinase inhibitors.

scientific article published on 18 April 2010

Synthesis and characterisation of thiobarbituric acid enamine derivatives, and evaluation of their α-glucosidase inhibitory and anti-glycation activity

scientific article published on 01 December 2020

Synthesis and dynamics studies of barbituric acid derivatives as urease inhibitors.

scientific article

Synthesis of a New Class of Spirooxindole-Benzo[b]Thiophene-Based Molecules as Acetylcholinesterase Inhibitors

scientific article published on 13 October 2020

Synthesis of pyrimidine-2,4,6-trione derivatives: Anti-oxidant, anti-cancer, α-glucosidase, β-glucuronidase inhibition and their molecular docking studies

scientific article published on 19 July 2016

Synthesis of thiobarbituric acid derivatives: In vitro α-glucosidase inhibition and molecular docking studies.

scientific article published on 12 September 2017

Synthesis, Anti-microbial and Molecular Docking Studies of Quinazolin-4(3H)-one Derivatives

scientific article published on 25 June 2014

Synthesis, antimicrobial activity, pharmacophore modeling and molecular docking studies of new pyrazole-dimedone hybrid architectures.

scientific article published on 14 March 2018

Synthesis, antioxidant activities and urease inhibition of some new 1,2,4-triazole and 1,3,4-thiadiazole derivatives.

scientific article published on 18 August 2010

Synthesis, bioactivity, molecular docking and POM analyses of novel substituted thieno[2,3-b]thiophenes and related congeners.

scientific article

Synthesis, biological evaluation, and molecular docking studies of benzyl, alkyl and glycosyl [2-(arylamino)-4,4-dimethyl-6-oxo-cyclohex-1-ene]carbodithioates, as potential immunomodulatory and immunosuppressive agents.

scientific article

Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease

scientific article published on 30 November 2020

Tambulin from Zanthoxylum armatum acutely potentiates the glucose-induced insulin secretion via KATP-independent Ca2+-dependent amplifying pathway

scientific article published on 17 October 2019

Template-based structure prediction and molecular dynamics simulation study of two mammalian Aspartyl-tRNA synthetases.

scientific article published in October 2009

The immunomodulation potential of the synthetic derivatives of benzothiazoles: Implications in immune system disorders through in vitro and in silico studies.

scientific article published on 19 November 2015

Withanolides, a new class of natural cholinesterase inhibitors with calcium antagonistic properties.

scientific article published in August 2005

List of works by Zaheer Ul-Haq

2-Oxo-1,2,3,4-tetrahydropyrimidines Ethyl Esters as Potent β- Glucuronidase Inhibitors: One-pot Synthesis, In vitro and In silico Studies

3D structure prediction of human β1-adrenergic receptor via threading-based homology modeling for implications in structure-based drug designing

3D-QSAR Studies on Barbituric Acid Derivatives as Urease Inhibitors and the Effect of Charges on the Quality of a Model

4-Benzyloxylonchocarpin and Muracatanes A-C from Ranunculus muricatus L. and Their Biological Effects

5-Acetyl-6-methyl-4-aryl-3,4-dihydropyrimidin-2(1H)-ones: As potent urease inhibitors; synthesis, in vitro screening, and molecular modeling study

A combined 3D-QSAR and docking studies for the In-silico prediction of HIV-protease inhibitors

A combined 3D-QSAR and molecular docking strategy to understand the binding mechanism of (V600E)B-RAF inhibitors.

A novel pharmacophore model to identify leads for simultaneous inhibition of anti-coagulation and anti-inflammatory activities of snake venom phospholipase A(2)

Active site characterization and structure based 3D-QSAR studies on non-redox type 5-lipoxygenase inhibitors

Amphiphilic desmuramyl peptides for the rational design of new vaccine adjuvants: Synthesis, in vitro modulation of inflammatory response and molecular docking studies

Analyzing the Behavior of Neuronal Pathways in Alzheimer's Disease Using Petri Net Modeling Approach.

Anti-hyperglycemic and anti-hyperlipidemic effects of rhinacanthins-rich extract from Rhinacanthus nasutus leaves in nicotinamide-streptozotocin induced diabetic rats

Atom and receptor based 3D QSAR models for generating new conformations from pyrazolopyrimidine as IL-2 inducible tyrosine kinase inhibitors.

Benzylidine indane-1,3-diones: As novel urease inhibitors; synthesis, in vitro, and in silico studies

Binding site identification and role of permanent water molecule of PIM-3 kinase: A molecular dynamics study

Bioactivity, Safety, and Efficacy of Amphotericin B Nanomicellar Aerosols Using Sodium Deoxycholate Sulfate as the Lipid Carrier.

Bioinformatics: A rational combine approach used for the identification and in-vitro activity evaluation of potent β-Glucuronidase inhibitors

Bioisosteric approach in designing new monastrol derivatives: an investigation on their ADMET prediction using in silico derived parameters

Biology-oriented drug synthesis (BIODS), in vitro urease inhibitory activity, and in silico studies on ibuprofen derivatives

Biomolecular interactions of amphotericin B nanomicelles with serum albumins: A combined biophysical and molecular docking approach

Brine shrimp lethality assay 'an effective prescreen': microwave-assisted synthesis, BSL toxicity and 3DQSAR studies-based designing, docking and antitumor evaluation of potent chalcones

Catalytic asymmetric synthesis of indole derivatives as novel α-glucosidase inhibitors in vitro

Characterization of cryptic allosteric site at IL-4Rα: New paradigm towards IL-4/IL-4R inhibition

Characterization of the interactions between coumarin-derivatives and acetylcholinesterase: Examination by NMR and docking simulations

CoMFA and CoMSIA 3D-QSAR analysis on hydroxamic acid derivatives as urease inhibitors

Combined pharmacophore and 3D-QSAR study on a series of Staphylococcus aureus Sortase A inhibitors

Computational and biological characterization of fusion proteins of two insecticidal proteins for control of insect pests.

Coumarin derivatives as acetyl- and butyrylcholinestrase inhibitors: An in vitro, molecular docking, and molecular dynamics simulations study.

Crude to leads: a triple-pronged direct NMR approach in coordination with docking simulation.

Design of new and potent diethyl thiobarbiturates as urease inhibitors: a computational approach

Design, Synthesis and Docking Studies of Flavokawain B Type Chalcones and Their Cytotoxic Effects on MCF-7 and MDA-MB-231 Cell Lines.

Discovery of Potential Chemical Probe as Inhibitors of CXCL12 Using Ligand-Based Virtual Screening and Molecular Dynamic Simulation

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

Docking based 3D-QSAR studies applied at the BRAF inhibitors to understand the binding mechanism.

Dynamic changes in the secondary structure of ECE-1 and XCE account for their different substrate specificities

Effect of sodium deoxycholate sulfate on outer membrane permeability and neutralization of bacterial lipopolysaccharides by polymyxin B formulations

Eriodictyol stimulates insulin secretion through cAMP/PKA signaling pathway in mice islets.

Exploring Novel N-Myristoyltransferase Inhibitors: A Molecular Dynamics Simulation Approach

Gd-Complexes of New Arylpiperazinyl Conjugates of DTPA-Bis(amides): Synthesis, Characterization and Magnetic Relaxation Properties.

Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach

Identification of novel Epac2 antagonists through in silico and in vitro analyses

Identification of novel Interleukin-2 inhibitors through computational approaches.

Identification of potent urease inhibitors via ligand- and structure-based virtual screening and in vitro assays

Immunosuppressive activity of buxidin and E-buxenone from Buxus hyrcana

In silico and in vitro immunomodulatory studies on compounds of Lindelofia stylosa.

In silico based investigation of dynamic variations in neprilysin (NEP and NEP2) proteins for extracting the point of specificity

In silico identification and evaluation of leads for the simultaneous inhibition of protease and helicase activities of HCV NS3/4A protease using complex based pharmacophore mapping and virtual screening

In silico identification of novel inhibitors against Plasmodium falciparum dihydroorate dehydrogenase.

In silico modeling of the specific inhibitory potential of thiophene-2,3-dihydro-1,5-benzothiazepine against BChE in the formation of beta-amyloid plaques associated with Alzheimer's disease

In silico studies of urease inhibitors to explore ligand-enzyme interactions

In-silico analysis of chromone containing sulfonamide derivatives as human carbonic anhydrase inhibitors

In-silico designing and characterization of binding modes of two novel inhibitors for CB1 receptor against obesity by classical 3D-QSAR approach

In-silico identification of the binding mode of synthesized adamantyl derivatives inside cholinesterase enzymes

In-vitro immunomodulatory and anti-cancerous activities of biotransformed products of Dianabol through Azadirachta indica and its molecular docking studies.

Inhibitory Effects of Myrtucommuacetalone 1 (MCA-1) from Myrtus communis on Inflammatory Response in Mouse Macrophages

Interleukin-4 receptor signaling and its binding mechanism: A therapeutic insight from inhibitors tool box.

Ligand-based 3D-QSAR studies of diaryl acyl-sulfonamide analogues as human umbilical vein endothelial cells inhibitors stimulated by VEGF

Ligand-based 3D-QSAR studies of physostigmine analogues as acetylcholinesterase inhibitors

Molecular docking simulation studies on potent butyrylcholinesterase inhibitors obtained from microbial transformation of dihydrotestosterone.

Molecular dynamics simulation of Axillaridine-A: a potent natural cholinesterase inhibitor

Molecular dynamics simulation of mammalian 15S-lipoxygenase with AMBER force field ⬇️

Molecular dynamics simulations reveal structural insights into inhibitor binding modes and mechanism of casein kinase II inhibitors.

Natural flavonoid α-glucosidase inhibitors from Retama raetam: Enzyme inhibition and molecular docking reveal important interactions with the enzyme active site

Novel 4,6-Disubstituted s-Triazin-2-yl Amino Acid Derivatives as Promising Antifungal Agents

Optimization of Structure Based Virtual Screening Protocols Against Thymidine Monophosphate Kinase Inhibitors as Antitubercular Agents.

Pharmacologically Safe Nanomicelles of Amphotericin B With Lipids: Nuclear Magnetic Resonance and Molecular Docking Approach

Pharmacophore model-based virtual screening, docking, biological evaluation and molecular dynamics simulations for inhibitors discovery against α-tryptophan synthase from Mycobacterium tuberculosis

Phenylpyrazalopyrimidines as Tyrosine Kinase Inhibitors: Synthesis, Antiproliferative Activity, and Molecular Simulations

Pregnane-Type Steroidal Alkaloids ofSarcococca saligna: a New Class of Cholinesterase Inhibitors

Probing the mechanism of peptide binding to REV response element RNA of HIV-1; MD simulations and free energy calculations

Protein kinase A-dependent insulinotropic effect of selected flavonoids

Purification and Characterization of a Nonspecific Lipid Transfer Protein 1 (nsLTP1) from Ajwain (Trachyspermum ammi) Seeds

Reprofiling of full-length phosphonated carbocyclic 2'-oxa-3'-aza-nucleosides toward antiproliferative agents: Synthesis, antiproliferative activity, and molecular docking study.

Structural and Functional Characterization of RNA-binding Site of Rev and Rev-Response-Element RNA Complex via All Atom Molecular Dynamics Simulations

Structural basis of binding and rationale for the potent urease inhibitory activity of biscoumarins.

Structural insight into TNF-α inhibitors through combining pharmacophore-based virtual screening and molecular dynamic simulation

Structure based virtual screening-driven identification of monastrol as a potent urease inhibitor.

Structure-based 3D-QSAR models and dynamics analysis of novel N-benzyl pyridinone as p38α MAP kinase inhibitors for anticytokine activity.

Superoxide Scavenging and Antiglycation Activity of Rhinacanthins-rich Extract Obtained from the Leaves of Rhinacanthus nasutus.