Computer Aided Drug Design Cadd | List of Frontiers open access articles

Review

Published on 15 May 2020

The Use of Computational Approaches in the Discovery and Mechanism Study of Opioid Analgesics

in Medicinal and Pharmaceutical Chemistry

Bangyi Zhao
Wei Li
Lijie Sun
Wei Fu

Frontiers in Chemistry

doi 10.3389/fchem.2020.00335

6,806 views
5 citations

Original Research

Published on 20 Aug 2019

Quantitative Structure Activity Relationship Studies and Molecular Dynamics Simulations of 2-(Aryloxyacetyl)cyclohexane-1,3-Diones Derivatives as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors

in Theoretical and Computational Chemistry

Ying Fu
Yong-Xuan Liu
Ke-Han Yi
Ming-Qiang Li
Jia-Zhong Li
Fei Ye

Frontiers in Chemistry

doi 10.3389/fchem.2019.00556

88,083 views
32 citations

Original Research

Published on 18 Mar 2022

A Pharmacoinformatics Analysis of Artemisinin Targets and de novo Design of Hits for Treating Ulcerative Colitis

in Gastrointestinal and Hepatic Pharmacology

Rui Tian
Yufei Li
Xiaofeng Wang
Jiajun Li
Yingqian Li
Shaosheng Bei
Huashan Li

Frontiers in Pharmacology

doi 10.3389/fphar.2022.843043

5,364 views
23 citations

Original Research

Published on 29 Nov 2021

Discovery of a Novel MyD88 Inhibitor M20 and Its Protection Against Sepsis-Mediated Acute Lung Injury

in Inflammation Pharmacology

Jiali Song
Daoxing Chen
Yingqiao Pan
Xueqin Shi
Qian Liu
Xiaoyao Lu
Ximing Xu
Gaozhi Chen
Yuepiao Cai

Frontiers in Pharmacology

doi 10.3389/fphar.2021.775117

8,231 views
25 citations

Review

Published on 07 Nov 2025

Computational-aided drug design strategies for drug discovery and development against oral diseases

in Experimental Pharmacology and Drug Discovery

Tong Wu
Wentao Jiang

Frontiers in Pharmacology

doi 10.3389/fphar.2025.1678652

2,713 views

Review

Published on 08 Jan 2024

Characterization of prevalent tyrosine kinase inhibitors and their challenges in glioblastoma treatment

in Chemical Biology

Mahdie Rahban
Sara Joushi
Hamideh Bashiri
Luciano Saso
Vahid Sheibani

Frontiers in Chemistry

doi 10.3389/fchem.2023.1325214

5,840 views
11 citations

Original Research

Published on 18 Jun 2024

In silico discovery of potential PPI inhibitors for anti-lung cancer activity by targeting the CCND1-CDK4 complex via the P21 inhibition mechanism

in Medicinal and Pharmaceutical Chemistry

Weijian Tang
Tao Shen
Zhoumiao Chen

Frontiers in Chemistry

doi 10.3389/fchem.2024.1404573

3,119 views
5 citations

Review

Published on 23 Dec 2020

Application of In Silico and HTS Approaches to Identify Nuclear Import Inhibitors for Venezuelan Equine Encephalitis Virus Capsid Protein: A Case Study

in Medicinal and Pharmaceutical Chemistry

Sharon Shechter
David R. Thomas
David A. Jans

Frontiers in Chemistry

doi 10.3389/fchem.2020.573121

6,178 views
5 citations

Mini Review

Published on 01 Dec 2022

Novel antimicrobial agents targeting the Streptococcus mutans biofilms discovery through computer technology

in Biofilms

Bin Zhang
Min Zhao
Jiangang Tian
Lei Lei
Ruizhe Huang

Frontiers in Cellular and Infection Microbiology

doi 10.3389/fcimb.2022.1065235

9,932 views
8 citations

Original Research

Published on 28 Mar 2025

Computer-aided drug design for the double-membrane vesicle pore complex inhibitors against SARS-CoV-2

in Virology

Wang Han
Ruiyuan Zhou
Ruolan Wang
Yanjun Dong
Zeeshan Muhammad
Bin Wang
Jianjun Geng
Haidong Wang
Wei Hou

Frontiers in Microbiology

doi 10.3389/fmicb.2025.1562187

3,309 views

Original Research

Published on 30 May 2024

Targeting Leishmania infantum Mannosyl-oligosaccharide glucosidase with natural products: potential pH-dependent inhibition explored through computer-aided drug design

in Pharmacology of Infectious Diseases

Luis Daniel Goyzueta-Mamani
Haruna Luz Barazorda-Ccahuana
Mayron Antonio Candia-Puma
Alexsandro Sobreira Galdino
Ricardo Andrez Machado-de-Avila
Rodolfo Cordeiro Giunchetti
José L. Medina-Franco
Mónica Florin-Christensen
Eduardo Antonio Ferraz Coelho
Miguel Angel Chávez-Fumagalli

Frontiers in Pharmacology

doi 10.3389/fphar.2024.1403203

6,536 views
4 citations

Original Research

Published on 15 Jan 2026

SARS-CoV-2 spike antibodies cross-react with dengue virus and enhance infection in vitro and in vivo

in Viral Immunology

Kamini Jakhar
Sudipta Sonar
Gagandeep Singh
Tejeswara Rao Asuru
Garima Joshi
Nisha Beniwal
Tania Sarkar
Mahima Tiwari
Jaskaran Kaur
Deepak Kumar Rathore

Frontiers in Immunology

doi 10.3389/fimmu.2025.1724625

2,236 views

Articles

The Use of Computational Approaches in the Discovery and Mechanism Study of Opioid Analgesics

Quantitative Structure Activity Relationship Studies and Molecular Dynamics Simulations of 2-(Aryloxyacetyl)cyclohexane-1,3-Diones Derivatives as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors

A Pharmacoinformatics Analysis of Artemisinin Targets and de novo Design of Hits for Treating Ulcerative Colitis

Discovery of a Novel MyD88 Inhibitor M20 and Its Protection Against Sepsis-Mediated Acute Lung Injury

Computational-aided drug design strategies for drug discovery and development against oral diseases

Characterization of prevalent tyrosine kinase inhibitors and their challenges in glioblastoma treatment

In silico discovery of potential PPI inhibitors for anti-lung cancer activity by targeting the CCND1-CDK4 complex via the P21 inhibition mechanism

Application of In Silico and HTS Approaches to Identify Nuclear Import Inhibitors for Venezuelan Equine Encephalitis Virus Capsid Protein: A Case Study

Novel antimicrobial agents targeting the Streptococcus mutans biofilms discovery through computer technology

Computer-aided drug design for the double-membrane vesicle pore complex inhibitors against SARS-CoV-2

Targeting Leishmania infantum Mannosyl-oligosaccharide glucosidase with natural products: potential pH-dependent inhibition explored through computer-aided drug design

SARS-CoV-2 spike antibodies cross-react with dengue virus and enhance infection in vitro and in vivo