ISSN (Print): 1573-4099 ISSN (Online): 1875-6697 Volume 16, 6 Issues, 2020
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ISSN (Print): 1573-4099 ISSN (Online): 1875-6697
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"The first issue of the journal Current Computer-Aided Drug Design is reflective of the course taken by the editor on the broadest possible coverage of the methodology development and applications of modern computational drug discovery. It is a must-read periodical for the professionals, educators and students interested in this important field."
Alexander Tropsha Univ. of North Carolina, USA
It was a pleasure to work with Bentham Science Publishers .
Dr. Noelly Madeleine (DSIMB, INSERM, U1134, Paris, F-75015, France and Université de la Réunion, UMR S 1134, Faculté des Sciences et Technologies, 15, avenue René Cassin, BP 7151, 97715 Saint Denis Messag Cedex 09, La Réunion, France) Has contributed: Identification of Inhibitors for the Lutheran Blood Group Glycoprotein – Laminin 511/521 Interaction by Molecular Modeling and Simulation Techniques
Identification of Novel Phyto-chemicals from Ocimum basilicum for the Treatment of Parkinson’s Disease using In Silico Approach
Volume: 16 Issue: 4 Pp: 420-434 Nageen Mubashir, Rida Fatima and Sadaf Naeem* DOI: 10.2174/1573409915666190503113617
Computational Drug Repurposing: Classification of the Research Opportunities and Challenges
Volume: 16 Issue: 4 Pp: 354-364 Seyedeh Shaghayegh Sadeghi and Mohammad Reza Keyvanpour* DOI: 10.2174/1573409915666190613113822
In Silico Docking of Vitamin E Isomers on Transport Proteins
Volume: 16 Issue: 4 Pp: 467-472 Nurul Syeefa Zulkiflee, Siti Amilia Awang, Woo Xian Ming, Muhammad Fauzan Wira’i Kamilan, M Yuveneshwari Mariappan and Tan Jen Kit* DOI: 10.2174/1573409915666190614113733
The Research of New Inhibitors of Bacterial Methionine Aminopeptidase by Structure Based Virtual Screening Approach of ZINC DATABASE and In Vitro Validation
Volume: 16 Issue: 4 Pp: 389-401 Hanane Boucherit*, Abdelouahab Chikhi, Abderrahmane Bensegueni, Amina Merzoug and Jean-Michel Bolla DOI: 10.2174/1573409915666190617165643
Computational Prospecting for the Pharmacological Mechanism of Activity: HIV-1 Inhibition by Ixoratannin A-2
Volume: 16 Issue: 4 Pp: 376-388 Olujide O. Olubiyi*, Thomas O. Idowu, Abiodun O. Ogundaini and Goodness Orhuah DOI: 10.2174/1573409915666190702111023
MolOpt: A Web Server for Drug Design using Bioisosteric Transformation
Volume: 16 Issue: 4 Pp: 460-466 Jinwen Shan and Changge Ji* DOI: 10.2174/1573409915666190704093400
Schistosomal Sulfotransferase Interaction with Oxamniquine Involves Hybrid Mechanism of Induced-fit and Conformational Selection
Volume: 16 Issue: 4 Pp: 451-459 Fortunatus C. Ezebuo* and Ikemefuna C. Uzochukwu DOI: 10.2174/1573409915666190708103132
Synthesis, Antitumor Activity, Molecular Docking and DFT Study of Novel Pyrimidiopyrazole Derivatives
Volume: 16 Issue: 4 Pp: 486-499 Asmaa M. Fahim*, Mohamed S. Elshikh and Noura M. Darwish DOI: 10.2174/1573409915666190710094425
A Drug Decision Support System for Developing a Successful Drug Candidate Using Machine Learning Techniques
Volume: 16 Issue: 4 Pp: 407-419 Aytun Onay* and Melih Onay DOI: 10.2174/1573409915666190716143601
Combined QSAR Model and Chemical Similarity Search for Novel HMG-CoA Reductase Inhibitors for Coronary Heart Disease
Volume: 16 Issue: 4 Pp: 473-485 David Mary Rajathei*, Subbiah Parthasarathy and Samuel Selvaraj DOI: 10.2174/1573409915666190904114247
Design and Molecular Docking Studies of Some 2,3 Di-Substituted Quinazolin-4-One Analogues Against Staphylococcus aureus UDG
Volume: 16 Issue: 4 Pp: 402-406 Amrute B. Bhavesh*, Amrutkar D. Rakesh and Tambe R. Santosh DOI: 10.2174/1573409915666190916100437
Prospects of Wedelolactone as a Chemotherapeutic Agent in Gynecological Cancers; Clue From its In Vitro and In Silico Investigation
Volume: 16 Issue: 4 Pp: 365-375 Sadia Sarwar*, Tauqeer Amed, Neelum Gul Qazi, Jun Qing Yu and Fazlul Huq DOI: 10.2174/1573409915666191015113134
In Silico Screening for Anti-inflammatory Bioactive Molecules from Ayurvedic Decoction, Balaguluchyadi kashayam
Volume: 16 Issue: 4 Pp: 435-450 Rahitha Devi S. J. and Prakash Kumar B.* DOI: 10.2174/1573409915666191015113753
A Generic Computer-Assisted Four-Pronged Approach for the Management of Emerging Global Pathogens: Some Comments on COVID-19 promotion: free to download
Volume: 16 Issue: 4 Pp: 351-353 Subhash C. Basak, Subhabrata Majumdar, Marjan Vracko, Ashesh Nandy and Apurba Bhattacharjee DOI: 10.2174/1573409916999200316102548
In Silico Design of Fusion Toxin DT389GCSF and a Comparative Study
Volume: 16 Issue: 3 Pp: 238-244 Maryam G. Siahmazgi, Mohammad A.N. Khalili*, Fathollah Ahmadpour, Sirus Khodadadi and Mehdi Zeinoddini DOI: 10.2174/1573409914666181012151242
3D-QSAR and Molecular Docking Studies on Design Anti-Prostate Cancer Curcumin Analogues
Volume: 16 Issue: 3 Pp: 245-256 Xi Meng, Lianhua Cui, Fucheng Song, Mingyuan Luan, Junjie Ji, Hongzong Si*, Yunbo Duan and Honglin Zhai DOI: 10.2174/1573409914666181029123746
DPP-IV Inhibitory Phenanthridines: Ligand, Structure-Based Design and Synthesis
Volume: 16 Issue: 3 Pp: 295-307 Reema A. Khalaf*, Dalal Masalha and Dima Sabbah DOI: 10.2174/1573409915666181211114743
Computational Studies of bis-2-Oxoindoline Succinohydrazides and their In Vitro Cytotoxicity
Volume: 16 Issue: 3 Pp: 270-280 Ravi Jarapula, Vishnu N. Badavath, Shriram Rekulapally and Sarangapani Manda* DOI: 10.2174/1573409915666190117122139
Virtual Screening for Type II B Inhibitors of B-RafV600E Kinase
Volume: 16 Issue: 3 Pp: 222-230 Kai-Xiong Qiu, Wen Zhang, Fang Yu, Wei Li, Zhong-Wen Sun, Shu-Qun Zhang, Ya-Juan Chen and Hui-Ding Xie* DOI: 10.2174/1573409915666190130162821
Structural Relationship Study of Octanol-Water Partition Coefficient of Some Sulfa Drugs Using GA-MLR and GA-ANN Methods
Volume: 16 Issue: 3 Pp: 207-221 Etratsadat Dadfar, Fatemeh Shafiei* and Tahereh M. Isfahani DOI: 10.2174/1573409915666190301124714
Dehydroabietylamine, A Diterpene from Carthamus tinctorious L. Showing Antibacterial and Anthelmintic Effects with Computational Evidence
Volume: 16 Issue: 3 Pp: 231-237 Aditya R. SJ, Ramesh CK, Raghavendra S and Paramesha M* DOI: 10.2174/1573409915666190301142811
The Monte Carlo Method as a Tool to Build up Predictive QSPR/QSAR
Volume: 16 Issue: 3 Pp: 197-206 Andrey A. Toropov* and Alla P. Toropova DOI: 10.2174/1573409915666190328123112
Partial Order in Environmental Chemistry
Volume: 16 Issue: 3 Pp: 257-269 Rainer Bruggemann* and Lars Carlsen DOI: 10.2174/1573409915666190416160350
An in silico Workflow that Yields Experimentally Comparable Inhibitors for Human Dihydroorotate Dehydrogenase
Volume: 16 Issue: 3 Pp: 340-350 Sucharita M., Poorani B. and Priya Swaminathan* DOI: 10.2174/1573409915666190528114703
Synthesis and In Silico Molecular Docking Studies on Substituted Piperic Acid Derivatives as Inhibitors of Bacterial DNA Gyrase
Volume: 16 Issue: 3 Pp: 281-294 Bhawna Chopra*, Ashwani K. Dhingra, Deo N. Prasad, Sakshi Bhardwaj and Sonal Dubey DOI: 10.2174/1573409915666190710092032
Identification of Novel Human Serum Albumin (SA) Inhibitors from Scoparia Dulsis for Urolithiasis
Volume: 16 Issue: 3 Pp: 308-317 Divya Shaji* DOI: 10.2174/1573409915666190808125518
Inhibition of 2C Coxsackie B Virus Protein to Decrease Pathogenicity of Diabetes Mellitus Type 1
Volume: 16 Issue: 3 Pp: 318-326 Amina Amin, Muhammad A. Rasheed*, Rana A. Diwan, Muhammad Shahid, Saddia Bano, Adnan Riaz, Muhammad N. Iqbal and Muhammad W. Sajid DOI: 10.2174/1573409915666190820154422
Dapsone is not a Pharmacodynamic Lead Compound for its Aryl Derivatives
Volume: 16 Issue: 3 Pp: 327-339 Thomas Scior*, Hassan H. Abdallah, Kenia Salvador-Atonal and Stefan Laufer DOI: 10.2174/1573409915666191010104527
In silico Molecular Docking Study to Search New SGLT2 Inhibitor based on Dioxabicyclo[3.2.1] Octane Scaffold
Volume: 16 Issue: 2 Pp: 145-154 Shubham Kumar, Gopal L. Khatik and Amit Mittal* DOI: 10.2174/1573409914666181019165821
Molecular Docking Studies of Methamphetamine and Amphetamine- Related Derivatives as an Inhibitor against Dopamine Receptor
Volume: 16 Issue: 2 Pp: 122-133 Kobra Foroughi*, Mehdi Khaksari and Asghar Shayannia DOI: 10.2174/1573409915666181204144411
De-Novo Ligand Design against Mutated Huntington Gene by Ligand-based Pharmacophore Modeling Approach
Volume: 16 Issue: 2 Pp: 134-144 Anum Munir*, Shaukat I. Malik* and Khalid A. Malik DOI: 10.2174/1573409915666181207104437
Ligand-based Pharmacophore Model for Generation of Active Antidepressant- like Agents from Substituted 1,3,5 Triazine Class
Volume: 16 Issue: 2 Pp: 167-175 Archana Gahtori* and Abhishek Singh DOI: 10.2174/1573409915666181219125415
Towards further Understanding the Structural Requirements of Combretastatin- like Chalcones as Inhibitors of Microtubule Polymerization
Volume: 16 Issue: 2 Pp: 155-166 Naveen Dhingra*, Anand Kar and Rajesh Sharma DOI: 10.2174/1573409915666181221114107
Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations
Volume: 16 Issue: 2 Pp: 93-103 Piotr Kawczak*, Leszek Bober and Tomasz Bączek DOI: 10.2174/1573409915666190206212024
In silico Analysis of Sulpiride, Synthesis, Characterization and In vitro Studies of its Nanoparticle for the Treatment of Schizophrenia
Volume: 16 Issue: 2 Pp: 104-121 Serda Kecel-Gunduz*, Yasemin Budama-Kilinc, Rabia Cakir-Koc, Tolga Zorlu, Bilge Bicak, Yagmur Kokcu, Zeynep Kaya, Aysen E. Ozel and Sevim Akyuz DOI: 10.2174/1573409915666190627125643
Molecular Topological Properties of Alkylating Agents Based Anticancer Drug Candidates Via Some Ve-degree Topological Indices
Volume: 16 Issue: 2 Pp: 190-195 Süleyman Ediz* and Murat Cancan DOI: 10.2174/1573409915666190807145908
Molecular Docking Based Analysis to Elucidate the DNA Topoisomerase IIβ as the Potential Target for the Ganoderic Acid; A Natural Therapeutic Agent in Cancer Therapy
Volume: 16 Issue: 2 Pp: 176-189 Kaushal K. Sharma, Brijendra Singh, Somdutt Mujwar and Prakash S. Bisen* DOI: 10.2174/1573409915666190820144759
Effects of Hydroxyl Group on the Interaction of Carboxylated Flavonoid Derivatives with S. Cerevisiae α-Glucosidase
Volume: 16 Issue: 1 Pp: 31-44 Huining Lu*, Yanjiao Qi*, Yaming Zhao and Nengzhi Jin DOI: 10.2174/1573409914666181022142553
QSPR Models to Predict Thermodynamic Properties of Cycloalkanes Using Molecular Descriptors and GA-MLR Method
Volume: 16 Issue: 1 Pp: 6-16 Daryoush Joudaki and Fatemeh Shafiei* DOI: 10.2174/1573409915666190227230744
De-novo Drug Design, Molecular Docking and In-Silico Molecular Prediction of AChEI Analogues through CADD Approaches as Anti-Alzheimer’s Agents
Volume: 16 Issue: 1 Pp: 54-72 Surabhi Pandey* and B.K. Singh DOI: 10.2174/1573409915666190301124210
New Insights into the Binding Mechanism of Co-regulator BUD31 to AR AF2 Site: Structural Determination and Analysis of the Mutation Effect
Volume: 16 Issue: 1 Pp: 45-53 Tianqing Song and Jiazhong Li* DOI: 10.2174/1573409915666190502153307
Theoretical Studies on the Selectivity Mechanisms of Glycogen Synthase Kinase 3β (GSK3β) with Pyrazine ATP-competitive Inhibitors by 3DQSAR, Molecular Docking, Molecular Dynamics Simulation and Free Energy Calculations
Volume: 16 Issue: 1 Pp: 17-30 Jingyu Zhu*, Yuanqing Wu, Lei Xu and Jian Jin* DOI: 10.2174/1573409915666190708102459
Quality by Design Approach for Development and Characterisation of Solid Lipid Nanoparticles of Quetiapine Fumarate
Volume: 16 Issue: 1 Pp: 73-91 Shweta Agarwal*, Rayasa S. Ramachandra Murthy, Sasidharan Leelakumari Harikumar and Rajeev Garg DOI: 10.2174/1573409915666190722122827
Parsimony Principle and its Proper use/ Application in Computer-assisted Drug Design and QSAR promotion: free to download
Volume: 16 Issue: 1 Pp: 1-5 Subhash C. Basak and Marjan G. Vracko DOI: 10.2174/157340991601200106122854
DTIP: A Comparative Analytical Framework for Chemogenomic Drugtarget Interactions Prediction
Volume: 16 Issue: Pp: 1-20 Faraneh Haddadi and Mohammad Reza Keyvanpour* DOI: 10.2174/1573409916666191218124520
Multiple-targets Directed Screening of Flavonoid Compounds from Citrus Species to find out Antimalarial Lead with Predicted Mode of Action: An In Silico and Whole Cell-based In vitro Approach
Volume: 16 Issue: Pp: 1-14 Neelutpal Gogoi*, Dipak Chetia, Bhaskarjyoti Gogoi and Aparoop Das DOI: 10.2174/1573409916666191226103000
Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents
Volume: 16 Issue: Pp: 1-11 Taibi Ben Hadda*, Vesna Rastija*, Faisal AlMalki, Abderrahim Titi, Rachid Touzani, Yahia N. Mabkhot, Shah Khalid, Abdelkader Zarrouk and Bina S. Siddiqui DOI: 10.2174/1573409916666191226110029
Clustering of Zika Viruses Originating from Different Geographical Regions using Computational Sequence Descriptors
Volume: 16 Issue: Pp: 1-9 Marjan Vračko*, Subhash C. Basak, Dwaipayan Sen and Ashesh Nandy DOI: 10.2174/1573409916666191226110936
Prediction of Oral Acute Toxicity of Organophosphates Using QSAR Methods
Volume: 16 Issue: Pp: 1-19 Mina Kianpour, Esmat Mohammadinasab* and Tahereh Momeni Esfahani DOI: 10.2174/1573409916666191227093237
A New Class of Coumate Benzimidazole Hybrids as BRCA 1 Mimetics Through Unconventional Binding Mode; Synthesis and Preliminary Cytotoxicity Screening
Volume: 16 Issue: Pp: 1-16 Selvaraj Jubie*, Neetu Yadav, Shyam Sundar P, Podila Naresh, Ashish Wadhwani and Jawahar Natarajan DOI: 10.2174/1573409916666191231102046
Identification of Novel Cyclin A2 Binding site and Nanomolar Inhibitors of Cyclin A2-CDK2 Complex
Volume: 16 Issue: Pp: 1-12 Stephanie S. Kim, Michele Joana Alves, Patrick Gygli, Jose Otero and Steffen Lindert* DOI: 10.2174/1573409916666191231113055
Design of Potential IKK-β Inhibitors using Molecular Docking and Molecular Dynamics Techniques for their Anti-cancer Potential
Volume: 16 Issue: Pp: 1-12 Salam Pradeep Singh*, Iftikar Hussain, Bolin Kumar Konwar, Ramesh Chandra Deka and Chingakham Brajakishor Singh DOI: 10.2174/1573409916666200102121505
Computer-Aided Detection System for the Classification of Non-Small Cell Lung Lesions using SVM
Volume: 16 Issue: Pp: 1-8 Shruti Jain* DOI: 10.2174/1573409916666200102122021
Molecular Dynamics Assisted Mechanistic Insight of Val430-Ala Mutation of Rv1592c Protein in Isoniazid Resistant Mycobacterium Tuberculosis
Volume: 16 Issue: Pp: 1-12 Arbind Kumar*, Pradeep Kumar Anand, Saahil Chandel, Anju Shrivatava and Jagdeep Kaur DOI: 10.2174/1573409916666200115120051
Design, Synthesis and In-vitro Biological Activity of Some New 1,3- thiazolidine-4-one Derivatives as Chemotherapeutic Agents using Virtual Screening Strategies
Volume: 16 Issue: Pp: 1-15 Pragya Nayak* and Monica Kachroo DOI: 10.2174/1573409916666200116102359
Combined High Throughput Screening with QSAR Analysis Unravelling Potential Glyoxalase-I Inhibitors
Volume: 16 Issue: Pp: 1-18 Mahmoud A. Al-Sha’er*, Qosay A. Al-Balas and Mohammad A. Hassan DOI: 10.2174/1573409916666200117100326
Synthesis, In-vitro, and Docking Analysis of C-3 substituted Coumarin Analogues as Anticancer Agents
Volume: 16 Issue: Pp: 1-12 Anuradha Thakur, Kamalpreet Kaur, Praveen Sharma, Ramit Singla, Sandeep Singh and Vikas Jaitak* DOI: 10.2174/1573409916666200120114641
In silico Studies, Synthesis and Antitubercular Activity of Some Novel Quinoline - Azitidinone Derivatives
Volume: 16 Issue: Pp: 1-10 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 DOI: 10.2174/1573409916666200129095952
In-vitro and In-silico Analysis of the Anti-diabetic and Anti-microbial Activity of Cichorium intybus Leaf extracts
Volume: 16 Issue: Pp: 1-14 Suganya Ramakrishnamurthy, Ganesan Singaravelu, Velmurugan Devadasan and Aruna Prakasarao* DOI: 10.2174/1573409916666200129100930
Computer Assisted Models for Blood Brain Barrier Permeation of 1, 5- Benzodiazepines
Volume: 16 Issue: Pp: 1-14 Rakesh P. Dhavale*, Praffula B. Choudhari and Manish S. Bhatia DOI: 10.2174/1573409916666200131114018
Design, Synthesis, Docking and Biological Evaluation of Novel 4-hydroxy Coumarin Derivatives
Volume: 16 Issue: Pp: 1-13 N. Ramalakshmi, S.R. Chitra*, P. Manimegalai and S. Arunkumar DOI: 10.2174/1573409916666200131142619
Phytochemical and Pharmacophoric Fragment Based Anticancer Drug Development
Volume: 16 Issue: Pp: 1-10 Sneha P. Rochlani*, Prafulla B. Choudhari and Lalita K. Dahiwade DOI: 10.2174/1573409916666200212122445
Investigation of New Inhibitors of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) by Virtual Screening with Antibacterial Assessment
Volume: 16 Issue: Pp: 1-11 Ilham Boulhissa*, Abdelouahab Chikhi, Abderrahmane Bensegueni, Mohammad Ahmad Ghattas, El Hassen Mokrani, Sara Alrawashdeh and Dana Emad Eddin Obaid DOI: 10.2174/1573409916666200213124929
Design and Synthesis of New Antifungals based on N- Un-substituted Azoles as 14α Demethylase Inhibitor
Volume: 16 Issue: Pp: 1-9 Asghar Davood*, Aneseh Rahimi, Maryam Iman, Parisa Azerang, Soroush Sardari and Arash Mahboubi DOI: 10.2174/1573409916666200217090855
Designing Novel Teduglutide Analogues with Improved Binding Affinity: An In Silico Peptide Engineering Approach
Volume: 16 Issue: Pp: 1-10 Ali Akbar Alizadeh and Siavoush Dastmalchi* DOI: 10.2174/1573409916666200217091456
Proteomic Analysis of Medicinal Plant Calotropis Gigantea by In Silico Peptide Mass Fingerprinting
Volume: 16 Issue: Pp: 1-12 Saad Ur Rehman*, Muhammad Rizwan, Sajid Khan, Azhar Mehmood and Anum Munir DOI: 10.2174/1573409916666200219114531
DFT based Computational Methodology of IC50 Prediction
Volume: 16 Issue: Pp: 1-10 Arijit Bag* DOI: 10.2174/1573409916666200219115112
Anti-tumorigenic Efficacy of Tangeretin in Liver Cancer – An in Silico Approach
Volume: 16 Issue: Pp: 1-7 Sangavi P and Langeswaran K* DOI: 10.2174/1573409916666200219120254
Employment of Quality by Design Approach via Response Surface Methodology to Optimize and Develop modified-release Formulation of Hydrochlorothiazide
Volume: 16 Issue: Pp: 1-15 Vikas D Singhai, Rahul Maheshwari*, Swapnil Sharma and Sarvesh Paliwal DOI: 10.2174/1573409916666200226114517
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 Issue: Pp: 1-13 Rajdeep Ray, Gautham Shenoy* and N V Ganesh Kumar Tummalapalli DOI: 10.2174/1573409916666200302115432
Lepidine B from Lepidium Sativum Seeds as Multi-Functional Anti- Alzheimer’s Disease Agent: In Vitro and In Silico Studies
Volume: 16 Issue: Pp: 1-18 Talia Serseg*, Khedidja Benarous, Meriem Lamrani and Mohamed Yousfi DOI: 10.2174/1573409916666200302120305
Synthesis, In-silico and In-vitro Analysis of Hydrazones as Potential Antituberculosis Agents
Volume: 16 Issue: Pp: 1-12 Bapu R. Thorat*, Suraj Mali, Deepa Rani and Ramesh Yamgar DOI: 10.2174/1573409916666200302120942
In silico and in vitro Studies of Natural Compounds as Human CK2 Inhibitors
Volume: 16 Issue: Pp: 1-9 Samer Haidar*, Franziska Juergens, Dagmar Eichele and Joachim Jose DOI: 10.2174/1573409916666200311150744
Formulation Development of Tamoxifen Loaded Lipid Nanoparticle by Taguchi (L12 (211)) Orthogonal Array Design
Volume: 16 Issue: Pp: 1-16 Poovi Ganesan* and Damodharan N DOI: 10.2174/1573409916666200320162948
Exploration of Diosmin to Control Diabetes and Its Complications-an in vitro and in silico Approach
Volume: 16 Issue: Pp: 1-7 Kushagra Dubey*, Raghvendra Dubey, Revathi Gupta and Arun Gupta DOI: 10.2174/1573409916666200324135734
Proton Hopping in Living Systems
Volume: 16 Issue: Pp: 1-4 Lemont Kier* DOI: 10.2174/1573409916666200324140221
In Silico Discovery of Novel Flavonoids as poly ADP Ribose Polymerase (PARP) Inhibitors
Volume: 16 Issue: Pp: 1-7 Ashish Shah*, Ghanshyam Parmar and Avinash Kumar Seth DOI: 10.2174/1573409916666200408082858
Discovery of Novel Compounds Targeting DJ-1 as Neuroprotectants for Parkinson’s Disease by Virtual Screening and In silico Method
Volume: 16 Issue: Pp: 1-9 Swati Sharan, Pravir Kumar and Rashmi K Ambasta* DOI: 10.2174/1573409916666200417110645
In silico Design of Novel Sirtuin 1 Enzyme Activators for the Treatment of Age-related Diseases and Life Span
Volume: 16 Issue: Pp: 1-9 Kayhan Bolelli* and Tugba Ertan-Bolelli DOI: 10.2174/1573409916666200422074441
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 Issue: Pp: 1-11 Talia Serseg*, Khedidja Benarous and Mohamed Yousfi DOI: 10.2174/1573409916666200422075440
Structural Insights into the Molecular Design of ROS1 Inhibitor for the Treatment of Non-Small Cell Lung Cancer (NSCLC)
Volume: 16 Issue: Pp: 1-15 Ritu Adhikary, Ravina Khandelwal, Tajamul Hussain, Anuraj Nayarisseri* and Sanjeev Kumar Singh DOI: 10.2174/1573409916666200504105249
Development of a Lung Cancer Model in Wistar Rat and In Silico Screening of its Biomarkers
Volume: 16 Issue: Pp: 1-11 Nisat Alam, Hasina Najnin, Maidul Islam, Saleem Iqbal and Rana Zaidi* DOI: 10.2174/1574893615999200505075713
Molecular Docking Studies of Glycyrrhetinic Acid Derivatives as Anti- Colorectal Cancer Agents
Volume: 16 Issue: Pp: 1-16 Nam Q. H. Doan, Tuyen N. Truong and Phuong T. V. Nguyen* DOI: 10.2174/1573409916666200520083215
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 Issue: Pp: 1-7 Divya Chauhan*, Sushil Kumar, Syed Riaz Hashim and Vinit Raj DOI: 10.2174/1573409916666200525150410
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 Issue: Pp: 1-12 Reihaneh Heidarian and Mansoureh Zahedi-Tabrizi* DOI: 10.2174/1573409916666200527133126
Elaboration of Novel TTK1 Inhibitory Leads via QSAR-Guided Selection of Crystallographic Pharmacophores Followed By In vitro Assay
Volume: 16 Issue: Pp: 1-12 Mahmoud A. Al-Sha'er* and Mutasem O. Taha DOI: 10.2174/1573409916666200611122736
Molecular Docking and In vitro Analysis of Fagonia Cretica and Berberis Lyceum Extracts Against Brucella Melitensis
Volume: 16 Issue: Pp: 1-11 Ijaz Muhammad, Sadaf Niaz, Gul E Nayab, Anwar Hussain, Saghir Ahmad, Noor Rahman, Haroon Khan and Abid Ali* DOI: 10.2174/1573409916666200612145712
Synthesis, admetSAR Predictions, DPPH Radical Scavenging Activity, and Potent Anti-mycobacterial Studies of Hydrazones of Substituted 4-(anilino methyl) benzohydrazides (Part 2)
Volume: 16 Issue: Pp: 1-11 Vijay J. Desale, Suraj N. Mali, Bapu R. Thorat* and Ramesh S. Yamgar DOI: 10.2174/1573409916666200615141047
Molecular Docking, Physicochemical Properties, Pharmacokinetics and Toxicity of Flavonoids Present in Euterpe Oleracea Martius
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