Molecular Diversity | ScienceGate

Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors

Molecular Diversity ◽

10.1007/s11030-021-10354-9 ◽

2022 ◽

Author(s):

Mia I. Rico ◽

Charlotta G. Lebedenko ◽

Saige M. Mitchell ◽

Ipsita A. Banerjee

Keyword(s):

Molecular Dynamics ◽

Tumor Cell ◽

Molecular Dynamics Simulations ◽

Cell Receptors ◽

Stilbene Derivatives ◽

Dynamics Simulations

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Green and four-component cyclocondensation synthesis and in silico docking of new polyfunctionalized pyrrole derivatives as the potential anticholinesterase agents

Molecular Diversity ◽

10.1007/s11030-021-10362-9 ◽

2022 ◽

Author(s):

Mohammad Hadi Meshkatalsadat ◽

Ahmad Mahmoudi ◽

Safa Lotfi ◽

Behjat Pouramiri ◽

Alireza Foroumadi

Keyword(s):

In Silico ◽

Pyrrole Derivatives ◽

In Silico Docking ◽

Anticholinesterase Agents

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Heterogeneous catalyst SiO2–LaCl3·7H2O: characterization and microwave-assisted green synthesis of α-aminophosphonates and their antimicrobial activity

Molecular Diversity ◽

10.1007/s11030-021-10360-x ◽

2022 ◽

Author(s):

S. K. Thaslim Basha ◽

Reddi Mohan Naidu Kalla ◽

M. Varalakshmi ◽

H. Sudhamani ◽

Rama Moorthy Appa ◽

...

Keyword(s):

Antimicrobial Activity ◽

Green Synthesis ◽

Heterogeneous Catalyst ◽

Microwave Assisted

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Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations

Molecular Diversity ◽

10.1007/s11030-021-10359-4 ◽

2022 ◽

Author(s):

Tan Thanh Mai ◽

Phuc Gia Nguyen ◽

Minh-Tri Le ◽

Thanh-Dao Tran ◽

Phuong Nguyen Hoai Huynh ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Virtual Screening ◽

Binding Free Energy ◽

Free Energy Calculations ◽

Interleukin 33 ◽

Protein Protein Interaction ◽

Binding Free Energy Calculations ◽

Dynamics Simulations ◽

Small Molecular Inhibitors

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The design of TOPK inhibitors using structure-based pharmacophore modeling and molecular docking based on an MD-refined homology model

Molecular Diversity ◽

10.1007/s11030-021-10361-w ◽

2022 ◽

Author(s):

Lara I. Fakhouri ◽

Nizar A. Al-Shar’i

Keyword(s):

Molecular Docking ◽

Homology Model ◽

Pharmacophore Modeling

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Recent developments in green approaches for sustainable synthesis of indole-derived scaffolds

Molecular Diversity ◽

10.1007/s11030-021-10376-3 ◽

2022 ◽

Author(s):

Shima Nasri ◽

Mohammad Bayat ◽

Fatemeh Rostami Miankooshki ◽

Narges Habibi Samet

Keyword(s):

Recent Developments

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A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study

Molecular Diversity ◽

10.1007/s11030-021-10355-8 ◽

2022 ◽

Author(s):

Jurica Novak ◽

Vladimir A. Potemkin

Keyword(s):

Active Site ◽

Drug Repurposing

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Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2

Molecular Diversity ◽

10.1007/s11030-021-10358-5 ◽

2022 ◽

Author(s):

Avinash Mishra ◽

Anurag S. Rathore

Keyword(s):

Rna Polymerase ◽

Rna Dependent Rna Polymerase ◽

Natural Origin ◽

Pharmacophore Screening ◽

Target Rna

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In silico design and in vitro assessment of anti-Helicobacter pylori compounds as potential small-molecule arginase inhibitors

Molecular Diversity ◽

10.1007/s11030-021-10371-8 ◽

2022 ◽

Author(s):

Ana Thereza Fiori-Duarte ◽

João Paulo de Oliveira Guarnieri ◽

Jessica Rodrigues Pereira de Oliveira Borlot ◽

Marcelo Lancellotti ◽

Ricardo Pereira Rodrigues ◽

...

Keyword(s):

Helicobacter Pylori ◽

Small Molecule ◽

In Silico ◽

In Silico Design ◽

In Vitro Assessment ◽

Arginase Inhibitors

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Anthranilamides with quinoline and β-carboline scaffolds: design, synthesis, and biological activity

Molecular Diversity ◽

10.1007/s11030-021-10347-8 ◽

2022 ◽

Author(s):

Maja Beus ◽

Leentje Persoons ◽

Dirk Daelemans ◽

Dominique Schols ◽

Kirsi Savijoki ◽

...

Keyword(s):

Biological Activity ◽

Design Synthesis

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Molecular Diversity
Latest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer-Verlag

Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors

Green and four-component cyclocondensation synthesis and in silico docking of new polyfunctionalized pyrrole derivatives as the potential anticholinesterase agents

Heterogeneous catalyst SiO2–LaCl3·7H2O: characterization and microwave-assisted green synthesis of α-aminophosphonates and their antimicrobial activity

Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations

The design of TOPK inhibitors using structure-based pharmacophore modeling and molecular docking based on an MD-refined homology model

Recent developments in green approaches for sustainable synthesis of indole-derived scaffolds

A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study

Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2

In silico design and in vitro assessment of anti-Helicobacter pylori compounds as potential small-molecule arginase inhibitors

Anthranilamides with quinoline and β-carboline scaffolds: design, synthesis, and biological activity

Export Citation Format

Molecular DiversityLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer-Verlag

Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors

Green and four-component cyclocondensation synthesis and in silico docking of new polyfunctionalized pyrrole derivatives as the potential anticholinesterase agents

Heterogeneous catalyst SiO2–LaCl3·7H2O: characterization and microwave-assisted green synthesis of α-aminophosphonates and their antimicrobial activity

Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations

The design of TOPK inhibitors using structure-based pharmacophore modeling and molecular docking based on an MD-refined homology model

Recent developments in green approaches for sustainable synthesis of indole-derived scaffolds

A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study

Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2

In silico design and in vitro assessment of anti-Helicobacter pylori compounds as potential small-molecule arginase inhibitors

Anthranilamides with quinoline and β-carboline scaffolds: design, synthesis, and biological activity

Molecular Diversity
Latest Publications