Current Computer-Aided Drug Design

Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had an extensive impact in the area of drug design.

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  • ISSN (Print): 1573-4099
  • ISSN (Online): 1875-6697
  • Volume: 21
  • Issues: 8, 2025
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Current Computer-Aided Drug Design
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Volume 21, Issue 4, 2025

Review Article
Targeted Therapy of Tumors and Cancer Stem Cells based on Oxidant-regulated Redox Pathway and its Mechanism

Pp: 425-440

Author(s): Shunshun Wang, Juanjuan Han, Zijun Wang, Xianqiong Liu, Chunli Wang, Muhammad Farrukh Nisar, Lianhong Pan* and Kang Xu*

DOI: 10.2174/0115734099299174240522115944

Published on: 30 May, 2024

Research Article
Astragaloside IV Overcomes Anlotinib Resistance in Non-small Cell Lung Cancer through miR-181a-3p/UPR-ERAD Axis

Pp: 441-451

Author(s): Lihuai Wang, Tonglin Sun, Xiao Yang, Zhi Wen, Yinhui Sun* and Hua Liu*

DOI: 10.2174/0115734099252873231117072107

Published on: 17 January, 2024

Research Article open access plus
Exploration of Pharmacological Mechanisms of Dapagliflozin against Type 2 Diabetes Mellitus through PI3K-Akt Signaling Pathway based on Network Pharmacology Analysis and Deep Learning Technology

Pp: 452-465

Author(s): Jie Wu, Yufan Chen, Shuai Shi, Junru Liu, Fen Zhang, Xingxing Li, Xizhi Liu, Guoliang Hu and Yang Dong*

DOI: 10.2174/0115734099274407231207070451

Published on: 09 January, 2024

Research Article
In silico Study on Natural Chemical Compounds from Citric Essential Oils as Potential Inhibitors of an Omicron (BA.1) SARS-CoV-2 Mutants’ Spike Glycoprotein

Pp: 466-478

Author(s): Olha Ovchynnykova, Jordhan D. Booth, Trey M. Cocroft, Kostyantyn M. Sukhyy and Karina Kapusta*

DOI: 10.2174/0115734099275132231213055138

Published on: 04 January, 2024

Research Article
PyComp: A Versatile Tool for Efficient Data Extraction, Conversion, and Management in High-throughput Virtual Drug Screening

Pp: 479-486

Author(s): Mohsen Sisakht*, Mohammad Keyvanloo Shahrestanaki, Jafar Fallahi* and Vahid Razban*

DOI: 10.2174/0115734099274495231218150611

Published on: 08 January, 2024

Research Article
In-silico Design, ADMET Screening, Prime MM-GBSA Binding Free Energy Calculation and MD Simulation of Some Novel Phenothiazines as 5HT6R Antagonists Targeting Alzheimer’s Disease

Pp: 487-502

Author(s): Prema Vediappan*, Meena Arumugam and Ramalakshmi Natarajan

DOI: 10.2174/0115734099282836231212064925

Published on: 09 January, 2024

Research Article
Xuebijing Exerts Protective Effects on Myocardial Cells by Upregulating TRIM16 and Inhibiting Oxidative Stress and Apoptosis

Pp: 503-516

Author(s): Xiaoyan Meng, Xinming Yan, Peng Xue and Zhaoqing Xi*

DOI: 10.2174/0115734099318323241122184120

Published on: 02 December, 2024

Research Article
Synthesis, Biological Evaluation, Molecular Docking Studies and ADMET Prediction of Oxindole-based Hybrids for the Treatment of Tuberculosis

Pp: 517-533

Author(s): Vaishali Pavalbhai Patel, Rati Kailash Prasad Tripathi* and Snigdha Das Mandal

DOI: 10.2174/0115734099353857241022102426

Published on: 31 October, 2024

Research Article open access plus
Network Pharmacology and In Vivo Experimental Verification of the Mechanism of the Qing'e Pill for Treating Intervertebral Disc Degeneration

Pp: 534-548

Author(s): Hui Jin, Huaiyu Ma, Jie Wu, Ruizhe Wu, Haoran Xu, Weixing Chen, Linghui Li, Jingqi Zeng* and Fan Wang*

DOI: 10.2174/0115734099356426241119051916

Published on: 02 December, 2024

Research Article
EGFR Kinase Inhibiting Amino-enones for Breast Cancer; CADD Approach

Pp: 549-558

Author(s): Deena Gladies Raymond Mohanraj, Manikandan Alagumuthu*, Subha Chellam, Abishek Suresh Kumar, Tejaswini Nagaraj Poojari, Jeevitha Suresh Kumar and Palaniraja Subramaniam

DOI: 10.2174/0115734099266822231219073332

Published on: 30 January, 2024

Research Article
Mechanism of the Effect of Scopolamine on Breast Cancer: Determination by Network Pharmacology and Bioinformatics

Pp: 559-571

Author(s): Yang Xiao, Qiang Guo, Yichen Li, Mengcong Ma, Yu Sun, Qing Gu* and Yunfeng Xiao*

DOI: 10.2174/0115734099281860231221084102

Published on: 16 January, 2024