Updating RoNBio molecular modelling system to support in silico investigation of AMP activity on membrane models

2018 Conference Grid, Cloud & High Performance Computing in Science (ROLCG) ◽

10.1109/rolcg.2018.8572213 ◽

2018 ◽

Author(s):

George Necula ◽

Lorant Janosi ◽

Mihaela Bacalum ◽

Mihai Radu

Keyword(s):

Molecular Modelling ◽

In Silico ◽

Membrane Models ◽

Modelling System

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Design, synthesis, in silico molecular modelling studies and biological evaluation of novel indole-thiazolidinedione hybrid analogues as potential pancreatic lipase inhibitors

New Journal of Chemistry ◽

10.1039/d0nj05649a ◽

2021 ◽

Author(s):

Ginson George ◽

Prashant S. Auti ◽

Atish T. Paul

Keyword(s):

Pancreatic Lipase ◽

Molecular Modelling ◽

In Silico ◽

Biological Evaluation ◽

Design Synthesis ◽

Potential Inhibitor ◽

Molecular Modelling Studies ◽

Modelling Studies ◽

Pancreatic Lipase Inhibitors

A series of thiazolidinedione-indole hybrids are designed and synthesized as a potential inhibitor for pancreatic lipase (PL).

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Synthesis and in-Silico Molecular Modelling, DFT Studies, Antiradical and Antihyperglycemic Activity of Novel Vanadyl Complexes Based on Chalcone Derivatives

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.132176 ◽

2021 ◽

pp. 132176

Author(s):

Mandeep Kaur ◽

Raj Kaushal

Keyword(s):

Molecular Modelling ◽

In Silico ◽

Dft Studies ◽

Antihyperglycemic Activity ◽

Chalcone Derivatives ◽

Vanadyl Complexes

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Structural re-positioning, in silico molecular modelling, oxidative degradation, and biological screening of linagliptin as adenosine 3 receptor (ADORA3) modulators targeting hepatocellular carcinoma

Journal of Enzyme Inhibition and Medicinal Chemistry ◽

10.1080/14756366.2018.1462801 ◽

2018 ◽

Vol 33 (1) ◽

pp. 858-866 ◽

Author(s):

Bassam M. Ayoub ◽

Yasmeen M. Attia ◽

Mahmoud S. Ahmed

Keyword(s):

Hepatocellular Carcinoma ◽

Molecular Modelling ◽

In Silico ◽

Oxidative Degradation ◽

Biological Screening

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In Silico Drug Design, Molecular Modelling, Synthesis and Characterization of Novel Benzimidazoles

Special Publications - Conference on Drug Design and Discovery Technologies ◽

10.1039/9781839160783-00271 ◽

2019 ◽

pp. 271-287

Author(s):

R. Sreerama ◽

C. Kaushik

Keyword(s):

Drug Design ◽

Molecular Modelling ◽

In Silico ◽

Synthesis And Characterization ◽

In Silico Drug Design

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Molecular modelling studies unveil potential binding sites on human serum albumin for selected experimental and in silico COVID-19 drug candidate molecules

Saudi Journal of Biological Sciences ◽

10.1016/j.sjbs.2021.09.042 ◽

2021 ◽

Author(s):

Arun Bahadur Gurung ◽

Mohammad Ajmal Ali ◽

Joongku Lee ◽

Mohammad Abul Farah ◽

Khalid Mashay Al-Anazi ◽

...

Keyword(s):

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Molecular Modelling ◽

Binding Sites ◽

In Silico ◽

Drug Candidate ◽

Potential Binding ◽

Molecular Modelling Studies ◽

Modelling Studies

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TRIBBLE, a molecular modelling system for the public domain.

10.22215/etd/1987-09794 ◽

1987 ◽

Author(s):

Lee Herman

Keyword(s):

Molecular Modelling ◽

Public Domain ◽

Modelling System

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Structural analysis of a novel N-carbamoyl-d-amino acid amidohydrolase from a Brazilian Bradyrhizobium japonicum strain: In silico insights by molecular modelling, docking and molecular dynamics

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2018.10.005 ◽

2019 ◽

Vol 86 ◽

pp. 35-42

Author(s):

Reinaldo G. Bellini ◽

Mônika Aparecida Coronado ◽

Alexandre Rossi Paschoal ◽

Thaís Gaudencio do Rêgo ◽

Mariangela Hungria ◽

...

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Molecular Modelling ◽

In Silico ◽

Bradyrhizobium Japonicum ◽

Acid Amidohydrolase ◽

Japonicum Strain

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Identification and in silico molecular modelling study of newly isolated Bacillus subtilis SI-18 strain against S9 protein of Rhizoctonia solani

Arabian Journal of Chemistry ◽

10.1016/j.arabjc.2020.09.044 ◽

2020 ◽

Vol 13 (12) ◽

pp. 8600-8612 ◽

Author(s):

Md. Samiul Islam ◽

Shafi Mahmud ◽

Razia Sultana ◽

Wubei Dong

Keyword(s):

Bacillus Subtilis ◽

Rhizoctonia Solani ◽

Molecular Modelling ◽

In Silico ◽

Modelling Study

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Design of new phenothiazine derivatives as visible light photoinitiators

Polymer Chemistry ◽

10.1039/d0py00497a ◽

2020 ◽

Vol 11 (19) ◽

pp. 3349-3359 ◽

Author(s):

Mahmoud Rahal ◽

Mira Abdallah ◽

Thanh-Tuân Bui ◽

Fabrice Goubard ◽

Bernadette Graff ◽

...

Keyword(s):

Visible Light ◽

Molecular Modelling ◽

Light Absorption ◽

In Silico ◽

Phenothiazine Derivatives ◽

Absorption Properties

In this article, four new phenothiazine derivatives (denoted as PT1, PT2, PT3 and PT4) are specifically in silico designed by molecular modelling for good light absorption properties @405 nm.

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In Silico Molecular Modelling: Key Technologies in the Drug Discovery Process to Combat Multidrug Resistance

Antibacterial Drug Discovery to Combat MDR ◽

10.1007/978-981-13-9871-1_10 ◽

2019 ◽

pp. 213-238

Author(s):

Garima Saxena ◽

Mala Sharma ◽

Faria Fatima ◽

Preeti Bajpai ◽

Salman Akhtar

Keyword(s):

Multidrug Resistance ◽

Drug Discovery ◽

Molecular Modelling ◽

In Silico ◽

Discovery Process ◽

Drug Discovery Process ◽

Key Technologies

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