Original Research

Published on 11 Jun 2024

Active and machine learning-enhanced discovery of new FGFR3 inhibitor, Rhapontin, through virtual screening of receptor structures and anti-cancer activity assessment

in Biological Modeling and Simulation

Qingxin Zeng
Haichuan Hu
Zhengwei Huang
Aotian Guo
Sheng Lu
Wenbin Tong
Zhongheng Zhang
Tao Shen

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1413214

1,172 views
1 citation

Original Research

Published on 10 Jun 2024

Mechanistic insight into the mode of inhibition of dietary flavonoids; targeting macrophage migration inhibitory factor

in Biological Modeling and Simulation

Ali Raza Siddiqui
Mamona Mushtaq
Madiha Sardar
Lubna Atta
Mohammad Nur-e-Alam
Aftab Ahmad
Zaheer Ul-Haq

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1414572

1,151 views

Original Research

Published on 28 May 2024

Identification of the inhibition mechanism of carbonic anhydrase II by fructooligosaccharides

in Biological Modeling and Simulation

Yue Mu
Qingyang Meng
Xinyi Fan
Shuyun Xi
Zhongli Xiong
Yihua Wang
Yanling Huang
Zhen Liu

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1398603

982 views

Original Research

Published on 24 May 2024

Study of hub nodes of transcription factor-target gene regulatory network and immune mechanism for type 2 diabetes based on chip analysis of GEO database

in Biological Modeling and Simulation

Guangyu Xu
Yuehan Zhao
Yu Bai
Yan Lin

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1410004

945 views

Original Research

Published on 06 May 2024

The bioelectric mechanisms of local calcium dynamics in cancer cell proliferation: an extension of the A549 in silico cell model

in Biological Modeling and Simulation

Sonja Langthaler
Christian Zumpf
Theresa Rienmüller
Niroj Shrestha
Julia Fuchs
Rui Zhou
Brigitte Pelzmann
Klaus Zorn-Pauly
Eleonore Fröhlich
Seth H. Weinberg

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1394398

1,724 views

Original Research

Published on 01 May 2024

Deep learning-based classification of the capillary ultrastructure in human skeletal muscles

in Biological Modeling and Simulation

Marius Reto Bigler
Oliver Baum

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1363384

1,032 views

Original Research

Published on 22 Apr 2024

Analyzing molecular signatures in preeclampsia and fetal growth restriction: Identifying key genes, pathways, and therapeutic targets for preterm birth

in Biological Modeling and Simulation

Muhammad Bilal Azmi
Mushyeda Fatima Nasir
Uzma Asif
Mohsin Kazi
Mohammad N. Uddin
Shamim Akhtar Qureshi

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1384214

2,333 views

Original Research

Published on 04 Apr 2024

Chemoinformatics and machine learning techniques to identify novel inhibitors of the lemur tyrosine kinase-3 receptor involved in breast cancer

in Biological Modeling and Simulation

Faris Alrumaihi

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1366763

1,109 views

Original Research

Published on 28 Mar 2024

Benchmarking antibody clustering methods using sequence, structural, and machine learning similarity measures for antibody discovery applications

in Biological Modeling and Simulation

Dawid Chomicz
Jarosław Kończak
Sonia Wróbel
Tadeusz Satława
Paweł Dudzic
Bartosz Janusz
Mateusz Tarkowski
Piotr Deszyński
Tomasz Gawłowski
Anna Kostyn

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1352508

5,619 views
3 citations

Original Research

Published on 28 Mar 2024

Electrophysiological properties and structural prediction of the SARS-CoV-2 viroprotein E

in Biological Modeling and Simulation

Salvatore Antonio Maria Cubisino
Stefan Milenkovic
Stefano Conti-Nibali
Nicolò Musso
Paolo Bonacci
Vito De Pinto
Matteo Ceccarelli
Simona Reina

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1334819

2,176 views
1 citation

Original Research

Published on 27 Mar 2024

Evaluation of Adenanthera pavonina-derived compounds against diabetes mellitus: insight into the phytochemical analysis and in silico assays

in Biological Modeling and Simulation

Md. Sojiur Rahman
Md. Eram Hosen
Md. Omar Faruqe
Md. Khalekuzzaman
Md. Asadul Islam
Uzzal Kumar Acharjee
Yousef A. Bin Jardan
Hiba-Allah Nafidi
Amare Bitew Mekonnen
Mohammed Bourhia

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2023.1278701

1,734 views
2 citations

Original Research

Published on 27 Mar 2024

Modeling of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-2 considering the protein flexibility by using molecular dynamics and cross-docking

in Biological Modeling and Simulation

Jorge Luis Valdés-Albuernes
Erbio Díaz-Pico
Sergio Alfaro
Julio Caballero

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1374364

1,445 views
1 citation

Original Research

Published on 21 Mar 2024

An automatic diagnosis model of otitis media with high accuracy rate using transfer learning

in Biological Modeling and Simulation

Fangyu Qi
Zhiyu You
Jiayang Guo
Yongjun Hong
Xiaolong Wu
Dongdong Zhang
Qiyuan Li
Chengfu Cai

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2023.1250596

1,234 views
1 citation

Original Research

Published on 07 Mar 2024

Integrating virtual screening, pharmacoinformatics profiling, and molecular dynamics: identification of promising inhibitors targeting 3CLpro of SARS-CoV-2

in Biological Modeling and Simulation

Abeer Mohammad
Ahmed Zheoat
Amjad Oraibi
Ajay Manaithiya
Khalid S. Almaary
Hiba Allah Nafidi
Mohammed Bourhia
Soumaya Kilani-Jaziri
Yousef A. Bin Jardan

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2023.1306179

2,360 views

Original Research

Published on 07 Mar 2024

Revealing innovative JAK1 and JAK3 inhibitors: a comprehensive study utilizing QSAR, 3D-Pharmacophore screening, molecular docking, molecular dynamics, and MM/GBSA analyses

in Biological Modeling and Simulation

Abdelmoujoud Faris
Ivana Cacciatore
Radwan Alnajjar
Hadni Hanine
Adnane Aouidate
Ramzi A. Mothana
Abdullah R. Alanzi
Menana Elhallaoui

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1348277

3,387 views
3 citations

Original Research

Published on 01 Mar 2024

Unveiling the affinity–stability relationship in anti-measles virus antibodies: a computational approach for hotspots prediction

in Biological Modeling and Simulation

Rimpa Paul
Keisuke Kasahara
Jiei Sasaki
Jorge Fernández Pérez
Ryo Matsunaga
Takao Hashiguchi
Daisuke Kuroda
Kouhei Tsumoto

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2023.1302737

2,757 views

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Articles

Active and machine learning-enhanced discovery of new FGFR3 inhibitor, Rhapontin, through virtual screening of receptor structures and anti-cancer activity assessment

Mechanistic insight into the mode of inhibition of dietary flavonoids; targeting macrophage migration inhibitory factor

Identification of the inhibition mechanism of carbonic anhydrase II by fructooligosaccharides

Study of hub nodes of transcription factor-target gene regulatory network and immune mechanism for type 2 diabetes based on chip analysis of GEO database

The bioelectric mechanisms of local calcium dynamics in cancer cell proliferation: an extension of the A549 in silico cell model

Deep learning-based classification of the capillary ultrastructure in human skeletal muscles

Analyzing molecular signatures in preeclampsia and fetal growth restriction: Identifying key genes, pathways, and therapeutic targets for preterm birth

Chemoinformatics and machine learning techniques to identify novel inhibitors of the lemur tyrosine kinase-3 receptor involved in breast cancer

Benchmarking antibody clustering methods using sequence, structural, and machine learning similarity measures for antibody discovery applications

Electrophysiological properties and structural prediction of the SARS-CoV-2 viroprotein E

Evaluation of Adenanthera pavonina-derived compounds against diabetes mellitus: insight into the phytochemical analysis and in silico assays

Modeling of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-2 considering the protein flexibility by using molecular dynamics and cross-docking

An automatic diagnosis model of otitis media with high accuracy rate using transfer learning

Integrating virtual screening, pharmacoinformatics profiling, and molecular dynamics: identification of promising inhibitors targeting 3CLpro of SARS-CoV-2

Revealing innovative JAK1 and JAK3 inhibitors: a comprehensive study utilizing QSAR, 3D-Pharmacophore screening, molecular docking, molecular dynamics, and MM/GBSA analyses

Unveiling the affinity–stability relationship in anti-measles virus antibodies: a computational approach for hotspots prediction