Current Computer-Aided Drug Design

Design and Synthesis of New JAK1 Inhibitors based on SulfonamideTriazine Conjugates

Volume:17
Safa Daoud and Mutasem O. Taha*

Isolation and Characterization of Leishmanial Adenine Aminohydrolase as a Drug target

Volume:16
Firdous Butt, Masoom Yasinzai, Shaukat Iqbal Malik and Anum Munir*

Effect of the Intramolecular Hydrogen Bond on the Active Metabolite Analogs of Leflunomide for Blocking the Plasmodium falciparum Dihydroorotate Dehydrogenase Enzyme: QTAIM, NBO, and Docking Study

Volume:16
Reihaneh Heidarian and Mansoureh Zahedi-Tabrizi*

In silico Approach for Exploring the Role of AT1R Polymorphism on its Function, Structure and Drug Interactions

Volume:16
Bhanu Sharma, Varun Jaiswal and Mohammed Azhar Khan*

A Review on Pharmacokinetics Properties of Antiretroviral Drugs to Treat HIV-1 Infections

Volume:16
Mohd. Aqueel Khan, Krishna Kant Gupta and Sanjeev Kumar Singh*

In Silico Binding Profile Analysis and In vitro Investigation on Chitin Synthase Substrate and Inhibitors from Maize Stem Borer, Chilo partellus

Volume:16
Dinakara Rao Ampasala*, Bhagath Kumar Palaka, Anbumani Velmurugan Ilavarasi, Ishwar Patidar, Lakshmi Priya Poovadan, Tuleshwori Devi Sapam and Sampathkumar Ranganathan

Ld/Mm+ Simulation of Some Aristolochic and Humic Acids Species Coupled in Periodic Box with Water

Volume:16
Alina-Maria Petrescu, Mihai Viorel Putz*, Feng Chen Ifrim, Gheorghe Ilia and Virgil Paunescu

A Comprehensive in silico Study Towards Understanding the Inhibitory Mechanism of Lactoperoxidase by Dapsone and Propofol

Volume:16
Rameez Jabeer Khan, Rajat Kumar Jha, Gizachew Muluneh Amera, Jayaraman Muthukumaran, Rashmi Prabha Singh* and Amit Kumar Singh*

Phenanthridine Sulfonamide Derivatives as Potential DPP-IV Inhibitors: Design, Synthesis and Biological Evaluation

Volume:16
Reema Abu Khalaf*, Shorooq Alqazaqi, Maram Aburezeq, Dima Sabbah, Ghadeer Albadawi and Ghassan Abu Sheikha

Design and In-silico Screening of Peptide Nucleic Acid (PNA) Inspired Novel Pronucleotide Scaffolds Targeting COVID-19

Volume:16
Bichismita Sahu*, Santosh Kumar Behera, Rudradip Das, Tanay Dalvi, Arnab Chowdhury, Bhaskar Dewangan, Kiran Kalia and Amit Shard

Anti-Cancer Compounds from Terrestrial and Marine Resources -In silico and Experimental Studies

Volume:16
Velmurugan Devadass*, Pachiappan Raman and Gayathri D.

Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines

Volume:16
Nevin Çankaya*, Mehmetcan İzdal and Serap Yalçin Azarkan

Synthesis and Anti-HCV Activities of 18β-Glycyrrhetinic Acid Derivatives and Their In-silico ADMET Analysis

Volume:16
Kai-Xia Zhang, Peng-Ru Wang, Fei Chen, Xi-Jing Qian, Lin Jia, Xiao-Juan Liu, Lin Li and Yong-Sheng Jin*

An Integrative Informatics Approach to Explain the Mechanism of Action of N1-(Anthraquinon-2-yl) Amidrazones as BCR/ABL Inhibitors

Volume:16
Dima A. Sabbah*, Rima Hajjo, Kamal Sweidan and Haizhen A. Zhong

Screening of Drug Efficacy of Rosmarinic Acid Derivatives as Aurora Kinase Inhibitors by Computer-Aided Drug Design Method

Volume:16
Kaushik Sarkar, Subhajit Sarkar and Rajesh Kumar Das*

Lead Generation for Human Mitotic Kinesin Eg5 Using Structure-based Virtual Screening and Validation by In-vitro and Cell-based Assays

Volume:16
Himesh Makala*, Soundarya Priya Alexandar, Devipriya Nagarajan, Santanu Kar Mahapatra and Venkatasubramanian Ulaganathan

Molecular Docking, Drug-Likeness and ADMET Analysis, Application of Density Functional Theory (DFT) and Molecular Dynamics (MD) Simulation to the Phytochemicals from Withania Somnifera as Potential Antagonists of Estrogen Receptor Alpha (ER- α)

Volume:16
Alamgir Hossain*

Identification of Antimycobacterial Agent Using In Silico Virtual Screening, ADME Prediction, Docking, and Molecular Dynamics Simulations Approach

Volume:16
Swayansiddha Tripathy*, Susanta Kumar Sahu, Mohammed Afzal Azam, Srikanth Jupudi, Vivek Kumar Gupta and Shweta Sharma

Design, Synthesis and in vitro Biological Evaluation of Pyridine, Thiadazole, Benzimidazole and Acetyl Thiophene Analogues as Anti Tubercular Agents Targeting Enzyme Inh A

Volume:16
Ayyadurai J Suresh, Sivashankar Nandini, Krishnanmurthy Sangeetha, Loganathan S Dhivya and Parakkot R Surya*

The Quantitative Structure-activity Relationships between GABAA Receptor and Ligands based on Binding Interface Characteristic

Volume:16
Shu Cheng and Yanrui Ding*

Molecular Docking, QSAR and Microscopic Studies of Anti-trypanosomal Compounds from the Pathogen Box

Volume:16
Adewale Joseph Ogunleye*, Olushola Samuel Olaolu, Nuradden Bello Ibrahim and Anthony Alanza James

Identification and Investigation of Chalcone Derivatives as Calcium Channel Blockers: Pharmacophore Modeling, Docking Studies, In-vitro Screening, and 3D-QSAR Analysis

Volume:16
Amol S. Sherikar*, Manish S. Bhatia and Rakesh P. Dhavale

Structure Prediction of SPAK C-terminal Domain and Analysis of its Binding to RFXV/I Motifs by Homology Modelling, Docking and Molecular Dynamics Simulation Studies

Volume:16
Mubarak A. Alamri*, Ahmed D. Alafnan, Obaid Afzal, Alhumaidi B. Alabbas and Safar M. Alqahtani

The Interaction of Isoflavone Phytoestrogens with ERα and ERβ by Molecular Docking and Molecular Dynamics Simulations

Volume:16
Ting Wang, Yaquan Liu, Xuming Zhuang, Feng Luan* and Chunyan Zhao

Repurposing of Auranofin Against Bacterial Infections: An In-silico and In-vitro Study

Volume:16
Nidhi Sharma, Arti Singh, Ruchika Sharma and Anoop Kumar*

Synthesis and Molecular Simulation Studies of Mandelic Acid Peptidomimetic Derivatives as Aminopeptidase N Inhibitors

Volume:16
Jiawei Chen, Qiaoli Lv and Guogang Tu*

Screening of Antibiotics Against β-amyloid as Anti-amyloidogenic Agents: A Drug Repurposing Approach

Volume:16
Jahangir Alam, Varun Jaiswal* and Lalit Sharma

Comparative COX I Molecular Docking of Phyto-chemicals (Flavonoids, Alkaloids, Lignans and Terpenoids) for Anti-platelet Aggregation Dynamics

Volume:16
Acharya Balkrishna, Subarna Pokhrel* and Anurag Varshney

Synthesis and In-silico Studies of C-4 Substituted Coumarin Analogues as Anticancer Agents

Volume:16
Jyoti Dandriyal, Kamalpreet Kaur and Vikas Jaitak*

Identification of Potential Inhibitors Against the TGF-β/BMPs-Activin Receptor- like Kinase 1 Signal Pathway

Volume:16
Miao-Miao Wu*, Mei-Lin Liu, Jing Zhou, Yi-Da Wang, Chuan-Fang Wu and Jin-Ku Bao

Fragment-based Discovery of Potential Anticancer Lead: Computational and in vitro Studies

Volume:16
Abdulmalek A. Balgoname, Sufyan M. Alomair, Abdulrahman K. AlMubireek and Mohammed A. Khedr*

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

Volume:16
Jogendra Singh Nim, Mohit Yadav, Lalit Kumar Gautam, Chaitali Ghosh, Shakti Sahi and Jitendra Singh Rathore*

Combined CADD and Virtual Screening to Identify Novel Nonpeptidic Falcipain-2 Inhibitors

Volume:16
Trisha Rajguru*, Dipshikha Bora and Mahendra Kumar Modi

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

Volume:16
Arash Soltani*, Seyed Isaac Hashemy, Farnaz Zahedi Avval, Houshang Rafatpanah, Seyed Abdolrahim Rezaee, Renate Griffith and Baratali Mashkani

Quantitative Structure-activity Relationship Model, Molecular Docking Simulation and Computational Design of Some Novel Compounds Against DNA Gyrase Receptor

Volume:16
Shola Elijah Adeniji *

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

Volume:16
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*

Quantitative Structure-Property Relationship Study for Prediction of Boiling Point and Enthalpy of Vaporization of Alkenes

Volume:16
Fatemeh Ghaemdoost and Fatemeh Shafiei*

Multi-objective Genetic Algorithm for De Novo Drug Design

Volume:16
R. Vasundhara Devi*, S. Siva Sathya and S. Mohane Coumar

Pharmacophore Generation, Quantitative Structure-Activity Relationship (QSAR), and Molecular Dynamic Simulation of Newly Substituted N-(6- Chloro-3-cyano-4-phenyl-4H-chromen-2-yl)-2-(4-chloro-phenoxy)-acetamide for Anticancer Activity

Volume:16
Divya Chauhan*, Sushil Kumar, Syed Riaz Hashim and Vinit Raj

Synthesis, admetSAR Predictions, DPPH Radical Scavenging Activity, and Potent Anti-mycobacterial Studies of Hydrazones of Substituted 4-(anilino methyl) benzohydrazides (Part 2)

Volume:16
Vijay J. Desale, Suraj N. Mali, Bapu R. Thorat* and Ramesh S. Yamgar

Molecular Docking and In vitro Analysis of Fagonia Cretica and Berberis Lyceum Extracts Against Brucella Melitensis

Volume:16
Ijaz Muhammad, Sadaf Niaz, Gul E Nayab, Anwar Hussain, Saghir Ahmad, Noor Rahman, Haroon Khan and Abid Ali*

Elaboration of Novel TTK1 Inhibitory Leads via QSAR-Guided Selection of Crystallographic Pharmacophores Followed By In vitro Assay

Volume:16
Mahmoud A. Al-Sha'er* and Mutasem O. Taha

In silico Design of Novel Sirtuin 1 Enzyme Activators for the Treatment of Age-related Diseases and Life Span

Volume:16
Kayhan Bolelli* and Tugba Ertan-Bolelli

Molecular Docking Studies of Glycyrrhetinic 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*

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

Hispidin and Lepidine E: Two Natural Compounds and Folic Acid as Potential Inhibitors of 2019-novel Coronavirus Main Protease (2019- nCoVMpro), Molecular Docking and SAR Study

Volume:16
Talia Serseg*, Khedidja Benarous and Mohamed Yousfi

Discovery of Novel Compounds Targeting DJ-1 as Neuroprotectants for Parkinson’s Disease by Virtual Screening and In silico Method

Volume:16
Swati Sharan, Pravir Kumar and Rashmi K Ambasta*

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

Employment of Quality by Design Approach via Response Surface Methodology to Optimize and Develop modified-release Formulation of Hydrochlorothiazide

Volume:16
Vikas D Singhai, Rahul Maheshwari*, Swapnil Sharma and Sarvesh Paliwal

Lepidine B from Lepidium Sativum Seeds as Multi-Functional Anti- Alzheimer’s Disease Agent: In Vitro and In Silico Studies

Volume:16
Talia Serseg*, Khedidja Benarous, Meriem Lamrani and Mohamed Yousfi

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

A Comparative Study of 1D Descriptors Supported CoMFA and CoMSIA QSAR Models to Gain Novel Insights into 1,2,4-Triazoles Acting As Antitubercular Agents

Volume:16
Rajdeep Ray, Gautham Shenoy* and N V Ganesh Kumar Tummalapalli

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

Anti-tumorigenic Efficacy of Tangeretin in Liver Cancer – An in Silico Approach

Volume:16
Sangavi P and Langeswaran K*

DFT based Computational Methodology of IC50 Prediction

Volume:16
Arijit Bag*

Designing Novel Teduglutide Analogues with Improved Binding Affinity: An In Silico Peptide Engineering Approach

Volume:16
Ali Akbar Alizadeh and Siavoush Dastmalchi*

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

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

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*

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*

Clustering of Zika Viruses Originating from Different Geographical Regions using Computational Sequence Descriptors

Volume:16
Marjan Vračko*, Subhash C. Basak, Dwaipayan Sen and Ashesh Nandy