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Current Computer-Aided Drug Design

Volume 17, 7 Issues, 2021
ISSN: 1875-6697 (Online)
ISSN: 1573-4099 (Print)
This journal supports open access

Aims & Scope

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 extensive impact in the area of drug design.

Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews/mini-reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.

Current Computer-Aided Drug Design

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Volume 17

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Number 4











Research Article

Application of Molecular Docking for the Development of Improved HIV-1 Reverse Transcriptase Inhibitors

, 17(4): 538 - 549

Arash Soltani, Seyed Isaac Hashemy, Farnaz Zahedi Avval, Houshang Rafatpanah, Seyed Abdolrahim Rezaee, Renate Griffith and Baratali Mashkani*


DOI: 10.2174/1573409916666200628103359


Research Article

A Comprehensive In Silico Study Towards Understanding the Inhibitory Mechanism of Lactoperoxidase by Dapsone and Propofol

, 17(4): 550 - 559

Rameez Jabeer Khan, Rajat Kumar Jha, Gizachew Muluneh Amera, Jayaraman Muthukumaran, Rashmi Prabha Singh* and Amit Kumar Singh*


DOI: 10.2174/1573409916666200628104134






Articles Ahead of Print








Nitric Oxide Inhibition Assay and the Respective Target Identification of an Aptamer Designed to Control Atherosclerosis


Anant Achary*, Subramanian Manibalan, Pilavadiyan Akshaysri, Sethuraman Thabusree, Madasamy Chitra and Mani Vasanthi


DOI: 10.2174/1573409917666210203092946
View Abstract View on PubMed




Abstracts Ahead of Print

There are currently no Abstracts Ahead of Print available for this journal.

Published Contents

Editor's Choice



Synthesis, In vitro, and Docking Analysis of C-3 Substituted Coumarin Analogues as Anticancer Agents

, 2021; 17(2): 161 - 172

Anuradha Thakur, Kamalpreet Kaur, Praveen Sharma, Ramit Singla, Sandeep Singh and Vikas Jaitak*


DOI: 10.2174/1573409916666200120114641




Synthesis, SAR, In silico Appraisal and Anti-Microbial Study of Substituted 2-aminobenzothiazoles Derivatives

, 2020; 16(6): 802 - 813

Devidas G. Anuse, Suraj N. Mali, Bapu R. Thorat*, Ramesh S. Yamgar and Hemchandra K. Chaudhari


DOI: 10.2174/1573409915666191210125647








Open Access Articles


Antioxidant, Cytotoxic Activity and Pharmacokinetic Studies by Swiss Adme, Molinspiration, Osiris and DFT of PhTAD-substituted Dihydropyrrole Derivatives

, 2021; 17: 1 - 12 (E-Pub Ahead of Print)

Arif Ayar*, Masuk Aksahin, Seda Mesci, Burak Yazgan, Melek Gül and Tuba Yıldırım




Large-scale Prediction of Drug-Protein Interactions Based on Network Information

, 2021; 17: 1 - 9 (E-Pub Ahead of Print)

Xinsheng Li, Daichuan Ma*, Yan Ren, Jiesi Luo and Yizhou Li








Antiprotozoal Nitazoxanide Derivatives: Synthesis, Bioassays and QSAR Study Combined with Docking for Mechanistic Insight

, 2015; 11(1): 21 - 31

Thomas Scior, Jorge Lozano-Aponte, Subhash Ajmani, Eduardo Hernández-Montero, Fabiola Chávez-Silva, Emanuel Hernández-Núñez, Rosa Moo-Puc, Andres Fraguela-Collar and Gabriel Navarrete-Vázquez




Structure-Guided Design of Antibodies

, 2010; 6(2): 128 - 138

Justin A. Caravella, Deping Wang, Scott M. Glaser and Alexey Lugovskoy




Discovery of Potent Anti-SARS-CoV MPro Inhibitors

, 2007; 3(3): 191 - 200

Suzanne Sirois, Rui Zhang, Weina Gao, Hui Gao, Yun Li, Huiqin Zheng and Dong-Qing Wei






Most Cited Articles


Research Article

In Silico Appraisal, Synthesis, Antibacterial Screening and DNA Cleavage for 1,2,5-thiadiazole Derivative

, 2019; 15(5): 445-455.

Suraj N. Mali, Sudhir Sawant, Hemchandra K. Chaudhari* and Mustapha C. Mandewale


DOI: 10.2174/1573409915666190206142756



Review Article

Virtual screening meets deep learning

, 2019; 15(1): 6-28.

Javier Pérez-Sianes , Horacio Pérez-Sánchez and Fernando Díaz*


DOI: 10.2174/1573409914666181018141602


Vaxijen dataset of bacterial immunogens: An update

, 2019; 15(5): 398-400.

Nevena Zaharieva, Ivawn Dimitrov, Darren R. Flower and Irini Doytchinova*


DOI: 10.2174/1573409915666190318121838


Research Article

Synthesis, in silico and biological studies of thiazolyl-2h-chromen-2-one derivatives as potent antitubercular agents

, 2020; 16(5): 511-522.

Bhagwat S. Jadhav, Ramesh S. Yamgar*, Rajesh S. Kenny, Suraj N. Mali, Hemchandra K. Chaudhari and Mustapha C. Mandewale


DOI: 10.2174/1386207322666190722162100


Research Article

In silico molecular modelling of selected natural ligands and their binding features with estrogen receptor alpha

, 2019; 15(1): 89-96.

V.L. Maruthanila, R. Elancheran*, Nand Kishor Roy, Anupam Bhattacharya, Ajaikumar B. Kunnumakkara, S. Kabilan and Jibon Kotoky


DOI: 10.2174/1573409914666181008165356


Research Article

Quality by design approach for development and characterisation of solid lipid nanoparticles of quetiapine fumarate

, 2020; 16(1): 73-91.

Shweta Agarwal*, Rayasa S. Ramachandra Murthy, Sasidharan Leelakumari Harikumar and Rajeev Garg


DOI: 10.2174/1573409915666190722122827



Research Article

Synthesis and anti-mycobacterium study on halo-substituted 2-aryl oxyacetohydrazones

, 2020; 16(5): 618-628.

Vijay J. Desale, Suraj N. Mali, Hemchandra K. Chaudhari, Maya C. Mali, Bapu R. Thorat* and Ramesh S. Yamgar


DOI: 10.2174/1573409915666191018120611


Research Article

Targeting peptidyl-prolyl cis-trans isomerase nima-interacting 1: A structure-based virtual screening approach to find novel inhibitors

, 2020; 16(5): 605-617.

Kauê Santana da Costa*, João M. Galúcio, Deivid Almeida de Jesus, Guelber Cardoso Gomes, Anderson Henrique Lima e Lima, Paulo S. Taube, Alberto M. dos Santos and Jerônimo Lameira*


DOI: 10.2174/1573409915666191025114009



Research Article

Indexing natural products for their antifungal activity by filters-based approach: Disclosure of discriminative properties

, 2019; 15(3): 235-242.

Mahmoud Rayan*, Ziyad Abdallah, Saleh Abu-Lafi, Mahmud Masalha and Anwar Rayan*


DOI: 10.2174/1573409914666181017100532


Research Article

Molecular docking analysis of caspase-3 activators as potential anticancer agents

, 2019; 15(1): 55-66.

Sushil K. Kashaw*, Shivangi Agarwal, Mitali Mishra, Samaresh Sau and Arun K. Iyer


DOI: 10.2174/1573409914666181015150731


Research Article

Synthesis, in silico and in vitro analysis of hydrazones as potential antituberculosis agents

, 2021; 17(2): 294-306.

Bapu R. Thorat*, Suraj N. Mali*, Deepa Rani and Ramesh S. Yamgar


DOI: 10.2174/1573409916666200302120942



Most Accessed Articles

Application of Molecular Docking for the Development of Improved HIV-1 Reverse Transcriptase Inhibitors

, 2021; 17(4): 538-549.

Arash Soltani, Seyed Isaac Hashemy, Farnaz Zahedi Avval, Houshang Rafatpanah, Seyed Abdolrahim Rezaee, Renate Griffith and Baratali Mashkani*


DOI: 10.2174/1573409916666200628103359









Molecular Docking, Physicochemical Properties, Pharmacokinetics and Toxicity of Flavonoids Present in Euterpe oleracea Martius

, 2021; 17(4): 589-617.

Nayana Keyla Seabra de Oliveira, Marcos Rafael Silva Almeida, Franco Márcio Maciel Pontes, Mariana Pegrucci Barcelos, Guilherme Martins Silva, Carlos Henrique Tomich de Paula da Silva, Rodrigo Alves Soares Cruz and Lorane Izabel da Silva Hage-Melim*


DOI: 10.2174/1573409916666200619122803


A Comprehensive In Silico Study Towards Understanding the Inhibitory Mechanism of Lactoperoxidase by Dapsone and Propofol

, 2021; 17(4): 550-559.

Rameez Jabeer Khan, Rajat Kumar Jha, Gizachew Muluneh Amera, Jayaraman Muthukumaran, Rashmi Prabha Singh* and Amit Kumar Singh*


DOI: 10.2174/1573409916666200628104134






Novel Toxin-antitoxin System Xn-mazEF from Xenorhabdus nematophila: Identification, Characterization and Functional Exploration

, 2021; 17(3): 402-411.

Jogendra Singh Nim, Mohit Yadav, Lalit Kumar Gautam, Chaitali Ghosh, Shakti Sahi and Jitendra Singh Rathore*


DOI: 10.2174/1573409916666200625135850




Editor-in-Chief

graphic
Subhash C. Basak
Department of Chemistry & Biochemistry
University of Minnesota Duluth
Duluth, MN
(USA)
Biography
View Full Editorial Board

Journal History

Current Computer-Aided Drug Design was introduced in 2005 and Dr. Subhash C. Basak is acting as an Editor-in-Chief since 2012.

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