Current Computer-Aided Drug Design

Editor-in-Chief:

Subhash C. Basak
University of Minnesota Duluth
Duluth, MN
USA

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Articles Ahead of Print

Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents

Volume:16
Taibi Ben Hadda*, Vesna Rastija*, Faisal AlMalki, Abderrahim Titi, Rachid Touzani, Yahia N. Mabkhot, Shah Khalid, Abdelkader Zarrouk and Bina S. Siddiqui

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

Volume:15
Devidas G. Anuse, Suraj N. Mali, Bapu R. Thorat*, Ramesh S. Yamgar and Hemchandra K. Chaudhari

Novel Computational Approaches to Developing Potential STAT4 Silencing siRNAs for Immunomodulation of Atherosclerosis

Volume:15
Sakineh Poorhosein Fookolaee, Samad Karkhah, Mahdiye Saadi, Subho Majumdar and Ahmad Karkhah

Development of 'S', 'N’ Heterocycles as Antimycobacterials Targeting Fatty Acid Biosynthesis

Volume:15
L. K. Dahiwade*, S. R. Rochlani, P. B. Choudhari, R. P. Dhavale and H. N. Moreira

Targeting Peptidyl-prolyl Cis-trans Isomerase NIMA-interacting 1: A Structure-based Virtual Screening Approach to Find Novel Inhibitors

Volume:15
Kauê Santana da Costa*, João Marcos Galúcio, Deivid Almeida de Jesus, Guelber Cardoso Gomes, Anderson Henrique Lima e Lima, Paulo Sérgio Taube, Alberto Monteiro dos Santos and Jerônimo Lameira

Multi-Targeted Design and Development of Dihydroisoquinolines as Potent Antimalarials

Volume:15
Raviraj V. Mule*, Sneha P. Rochlani, Prafulla B. Choudhari, Rakesh P Dhavale and Manish S. Bhatia

Structure-based Discovery of Narirutin as a Shikimate Kinase Inhibitor with Anti-tubercular Potency

Volume:15
Pramod Kumar Sahu, Pranab Kishor Mohapatra, Dhanji P. Rajani and Mukesh Kumar Raval*

Proposition of Potential GSK-3β Inhibitors for the Treatment of Alzheimer`s Disease: A Molecular Modeling Study

Volume:15
Leandro L. Castro, Leide C. S. Picanço, Jaderson V. Silva, Lucilene R. Souza, Kessia P. A. Sousa, Abraão A. Pinheiro, Gisele A. Chaves, Hueldem R. C. Teixeira, Guilherme M. Silva, Carlton A. Taft, Carlos Henrique Tomich de Paula da Silva and Lorane Izabel da Silva Hage-Melim*

Synthesis and Anti-mycobacterium Study on Halo-substituted 2-aryl oxyacetohydrazones

Volume:15
Vijay J. Desale, Suraj N. Mali, Hemchandra K. Chaudhari, Maya C. Mali, Bapu R. Thorat* and Ramesh S. Yamgar

Interactions of Flavone and Steroid from A. subintegra as Potential Inhibitors for Porcine Pancreatic Lipase

Volume:15
Mastura Ibrahim, Saripah Salbiah Syed Abdul Azziz*, Chee Fah Wong, Yuhanis Mhd Bakri and Fauziah Abdullah

Dapsone is not a Pharmacodynamic Lead Compound for its Aryl Derivatives

Volume:15
Thomas Scior*, Hassan H. Abdallah, Kenia Salvador- Atonal and Stefan Laufer

Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors

Volume:15
Yang Li, Yujia Tian, Yao Xi, Zijian Qin and Aixia Yan*

2D- and 3D-QSAR Modeling of Imidazole-Based Glutaminyl Cyclase Inhibitors

Volume:15
Omar Husham Ahmed Al-Attraqchi and Katharigatta N. Venugopala*

Synthesis, SAR, Molecular Docking and Anti-Microbial Study of Substituted N-bromoamido-2-aminobenzothiazoles

Volume:15
Devidas G. Anuse*, Bapu R. Thorat, Sudhir Sawant, Ramesh S. Yamgar*, Hemchandra K. Chaudhari and Suraj N. Mali

Characterization of the Trypanosoma Brucei Pteridine Reductase Active- Site using Computational Docking and Virtual Screening Techniques

Volume:15
Hina Shamshad, Abdul Hafiz, Ismail I. Althagafi, Maria Saeed and Agha Zeeshan Mirza*

Inhibition of 2C Coxsackie B Virus Protein to Decrease Pathogenicity of Diabetes Mellitus Type1

Volume:15
Amina Amin, Muhammad Asif Rasheed*, Rana Aamir Diwan, Saddia Bano, Adnan Riaz, Muhammad Nasir Iqbal, Muhammad Wasim Sajid and Muhammad Shahid

In Silico Insights on IL-6: A Potential Target for Multicentric Castleman Disease

Volume:15
Abhishek Aher, Trishang Udhwani, Ravina Khandelwal, Aakanksha Limaye, Tajamul Hussain, Anuraj Nayarisseri* and Sanjeev Kumar Singh

Synthesis and In Silico Molecular Docking Studies on Substituted Piperic Acid Derivatives as Inhibitors of Bacterial DNA Gyrase

Volume:15
Bhawna Chopra*, Ashwani Kumar Dhingra, Deo Nandan Prasad, Sakshi Bhardwaj and Sonal Dubey

Synthesis, In-Silico and Biological Studies of thiazolyl-2h-chromen-2-one Derivatives as Potent Antitubercular Agents

Volume:15
Bhagwat S. Jadhav, Ramesh S. Yamgar*, Rajesh S. Kenny, Suraj N. Mali, Hemchandra K. Chaudhari and Mustapha C. Mandewale

The Research of New Inhibitors of Bacterial Methionine Aminopeptidase by Structure Based Virtual Screening Approache OF ZINC DATABASE and in vitro Validation

Volume:15
Hanane Boucherit*, Abdelouahab Chikhi, Abderrahmane Bensegueni, Amina Merzoug and Jean-Michel Bolla

Computational Drug Repurposing: Classification of the Research Opportunities and Challenges

Volume:15
Seyedeh Shaghayegh Sadeghi and Mohammad Reza Keyvanpour*

Computational Prospecting for the Pharmacological Mechanism of Activity: HIV-1 Inhibition by Ixoratannin A-2

Volume:15
Olujide O. Olubiyi, Thomas O. Idowu, Abiodun O. Ogundaini and Goodness Orhuah

In Silico Docking of Vitamin E Isomers on Transport Proteins

Volume:15
Nurul Syeefa Zulkiflee, Siti Amilia Awang, Xian Ming Woo, Muhammad Fauzan Wira’i Kamilan, M Yuveneshwari Mariappan and Jen-Kit Tan*

In silico Analysis of Sulpiride, Synthesis, Characterization and In vitro Studies of its Nanoparticle for the Treatment of Schizophrenia

Volume:15
Serda Kecel-Gunduz*, Yasemin Budama-Kilinc, Rabia Cakir-Koc, Tolga Zorlu, Bilge Bicak, Yagmur Kokcu, Zeynep Kaya, Aysen E. Ozel and Sevim Akyuz

Partial Order in Environmental Chemistry

Volume:15
Rainer Bruggemann* and Lars Carlsen

The Monte Carlo Method as a Tool to Build up Predictive QSPR/QSAR

Volume:15
Andrey A. Toropov* and Alla P. Toropova

Virtual Screening for Type ⅡB Inhibitors of B-RafV600E Kinase

Volume:15
Kai-Xiong Qiu, Wen Zhang, Fang Yu, Wei Li, Zhong-Wen Sun, Shu-Qun Zhang, Ya-Juan Chen and Hui-Ding Xie*

Computational Studies of bis-2-Oxoindoline Succinohydrazides and their In Vitro Cytotoxicity

Volume:15
Ravi Jarapula, Vishnu Nayak Badavath, Shriram Rekulapally and Sarangapani Manda*

DPP-IV Inhibitory Phenanthridines: Ligand, Structure-Based Design, and Synthesis

Volume:15
Reema Abu Khalaf*, Dalal Masalha and Dima Sabbah

3D-QSAR and Molecular Docking Studies on Design Anti-Prostate Cancer Curcumin Analogues

Volume:15
Xi Meng, Lianhua Cui, Fucheng Song, Mingyuan Luan, Junjie Ji, Hongzong Si*, Yunbo Duan and Honglin Zhai

De-Novo Ligand Design Against Mutated Huntington Gene by Ligand- Based Pharmacophore Modeling Approach

Volume:15
Anum Munir*, Shaukat Iqbal Malik* and Khalid Akhtar Malik

In Silico Design of Fusion Toxin DT389GCSF and a Comparative Study

Volume:14
Maryam Ghodrati Siahmazgi, Mohammad Ali Nasiri Khalili*, Fathollah Ahmadpour, Sirus Khodadadi and Mehdi Zeinoddini