Current Computer-Aided Drug Design

Editor-in-Chief

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

Back

Become EABM
Become Reviewer

Articles Ahead of Print

Structural Insights into the Molecular Design of ROS1 Inhibitor for the Treatment of Non-Small Cell Lung Cancer (NSCLC)

Volume:16
Ritu Adhikary, Ravina Khandelwal, Tajamul Hussain, Anuraj Nayarisseri* and Sanjeev Kumar Singh

Dapsone is not a Pharmacodynamic Lead Compound for its Aryl Derivatives

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

Molecular docking studies of glycyrhetinic acid derivatives as anti-colorectal cancer agents

Volume:16
Nam Q. H. Doan, Tuyen N. Truong and Phuong T. V. Nguyen*

Development of a Lung Cancer Model in Wistar Rat and In Silico Screening of its Biomarkers.

Volume:16
Nisat Alam, Hasina Najnin, Maidul Islam, Saleem Iqbal and Rana Zaidi*

In Silico Discovery of Novel Flavonoids as poly ADP Ribose Polymerase (PARP) Inhibitors

Volume:16
Ashish Shah*, Ghanshyam Parmar and Avinash Kumar Seth

Design and Synthesis of New Antifungals based on N- Un-substituted Azoles as 14α Demethylase Inhibitor

Volume:16
Asghar Davood*, Aneseh Rahimi, Maryam Iman, Parisa Azerang, Soroush Sardari and Arash Mahboubi

Proton Hopping in Living Systems

Volume:16
Lemont Kier*

Exploration of Diosmin to Control Diabetes and Its Complications-an in vitro and in silico Approach

Volume:16
Kushagra Dubey*, Raghvendra Dubey, Revathi Gupta and Arun Gupta

Computer Assisted Models for Blood Brain Barrier Permeation of 1, 5- Benzodiazepines

Volume:16
Rakesh P. Dhavale*, Praffula B. Choudhari and Manish S. Bhatia

In silico and in vitro Studies of Natural Compounds as Human CK2 Inhibitors

Volume:16
Samer Haidar*, Franziska Juergens, Dagmar Eichele and Joachim Jose

Synthesis, In-silico and In-vitro Analysis of Hydrazones as Potential Antituberculosis Agents

Volume:16
Bapu R. Thorat*, Suraj Mali, Deepa Rani and Ramesh Yamgar

Proteomic Analysis of Medicinal Plant Calotropis Gigantea by In Silico Peptide Mass Fingerprinting

Volume:16
Saad Ur Rehman*, Muhammad Rizwan, Sajid Khan, Azhar Mehmood and Anum Munir

Design, Synthesis, Docking and Biological Evaluation of Novel 4-hydroxy Coumarin Derivatives

Volume:16
N. Ramalakshmi, S.R. Chitra*, P. Manimegalai and S. Arunkumar

A Generic Computer-Assisted Four-Pronged Approach for the Management of Emerging Global Pathogens: Some Comments on COVID-19

Volume:16
Subhash C. Basak, Subhabrata Majumdar, Marjan Vracko, Ashesh Nandy and Apurba Bhattacharjee

Investigation of New Inhibitors of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) by Virtual Screening with Antibacterial Assessment

Volume:16
Ilham Boulhissa*, Abdelouahab Chikhi, Abderrahmane Bensegueni, Mohammad Ahmad Ghattas, El Hassen Mokrani, Sara Alrawashdeh and Dana Emad Eddin Obaid

In-vitro and In-silico Analysis of the Anti-diabetic and Anti-microbial Activity of Cichorium intybus Leaf extracts

Volume:16
Suganya Ramakrishnamurthy, Ganesan Singaravelu, Velmurugan Devadasan and Aruna Prakasarao*

Phytochemical and Pharmacophoric Fragment Based Anticancer Drug Development

Volume:16
Sneha P. Rochlani*, Prafulla B. Choudhari and Lalita K. Dahiwade

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

Volume:16
Anuradha Thakur, Kamalpreet Kaur, Praveen Sharma, Ramit Singla, Sandeep Singh and Vikas Jaitak*

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

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*

In silico Studies, Synthesis and Antitubercular Activity of Some Novel Quinoline - Azitidinone Derivatives

Volume:16
Trupti. S. Chitre*, Kalyani. D. Asgaonkar, Amrut B. Vikhe, Shital M Patil, Dinesh. R. Garud, Vijay M. Khedkar, Dhiman Sarkar, Laxman U. Nawale and Amar Yeware

A New Class of Coumate Benzimidazole Hybrids as BRCA 1 Mimetics Through Unconventional Binding Mode; Synthesis and Preliminary Cytotoxicity Screening

Volume:16
Selvaraj Jubie*, Neetu Yadav, Shyam Sundar P, Podila Naresh, Ashish Wadhwani and Jawahar Natarajan

Combined High Throughput Screening with QSAR Analysis Unravelling Potential Glyoxalase-I Inhibitors

Volume:16
Mahmoud A. Al-Sha’er*, Qosay A. Al-Balas and Mohammad A. Hassan

Prediction of Oral Acute Toxicity of Organophosphates Using QSAR Methods

Volume:16
Mina Kianpour, Esmat Mohammadinasab* and Tahereh Momeni Esfahani

Identification of Novel Cyclin A2 Binding site and Nanomolar Inhibitors of Cyclin A2-CDK2 Complex

Volume:16
Stephanie S. Kim, Michele Joana Alves, Patrick Gygli, Jose Otero and Steffen Lindert*

Design of Potential IKK-β Inhibitors using Molecular Docking and Molecular Dynamics Techniques for their Anti-cancer Potential

Volume:16
Salam Pradeep Singh*, Iftikar Hussain, Bolin Kumar Konwar, Ramesh Chandra Deka and Chingakham Brajakishor Singh

Modeling Physico-Chemical Properties of Quinolone Derivatives Using GA-MLR as a Computational Study

Volume:15
Meysam Shirmohammadi, Esmat Mohammadinasab* and Zakiyeh Bayat

Molecular Modeling and Docking of Aquaporin Inhibitors to Reveal New Insights into Schistosomiasis Treatment

Volume:15
Meshari Alazmi*

Molecular Dynamics Assisted Mechanistic Insight of Val430-Ala Mutation of Rv1592c Protein in Isoniazid Resistant Mycobacterium Tuberculosis

Volume:16
Arbind Kumar*, Pradeep Kumar Anand, Saahil Chandel, Anju Shrivatava and Jagdeep Kaur

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

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*

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

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