Current Computer-Aided Drug Design

Mixed Ligand-metal Complexes of 2-(butan-2-ylidene) Hydrazinecarbothioamide- Synthesis, Characterization, Computer-Aided Drug Character Evaluation and in vitro Biological Activity Assessment

Volume: 17   Issue: 1
Pp: 107-122
Tahmeena Khan*, Rumana Ahmad, Iqbal Azad*, Saman Raza, Seema Joshi and Abdul R. Khan
DOI: 10.2174/1573409915666190926122103

Alteration of ssRNA Torsion and Water Influx into ssRNA Pocket in K309A and S247A Mutations

Volume: 17   Issue: 1
Pp: 32-37
Omotuyi I. Olaposi*
DOI: 10.2174/1573409915666191018124340

DTIP: A Comparative Analytical Framework for Chemogenomic Drugtarget Interactions Prediction

Volume: 17   Issue: 1
Pp: 2-21
Faraneh Haddadi and Mohammad Reza Kayvanpour*
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: 17   Issue: 1
Pp: 69-82
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: 17   Issue: 1
Pp: 123-133
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

Prediction of Oral Acute Toxicity of Organophosphates Using QSAR Methods

Volume: 17   Issue: 1
Pp: 38-56
Mina Kianpour, Esmat Mohammadinasab* and Tahereh M. Isfahani
DOI: 10.2174/1573409916666191227093237

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

Volume: 17   Issue: 1
Pp: 57-68
Stephanie S. Kim, Michele J. 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: 17   Issue: 1
Pp: 83-94
Salam P. Singh*, Iftikar Hussain, Bolin K. Konwar, Ramesh C. Deka and Chingakham B. Singh
DOI: 10.2174/1573409916666200102121505

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

Volume: 17   Issue: 1
Pp: 95-106
Arbind Kumar*, Pradeep K. Anand, Saahil Chandel, Anju Shrivatava and Jagdeep Kaur*
DOI: 10.2174/1573409916666200115120051

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

Volume: 17   Issue: 1
Pp: 134-143
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

Phytochemical and Pharmacophoric Fragment Based Anticancer Drug Development

Volume: 17   Issue: 1
Pp: 22-31
S.P. Rochlani*, L.K. Dahiwade and P.B. Choudhari
DOI: 10.2174/1573409916666200212122445

Formulation Development of Tamoxifen Loaded Lipid Nanoparticle by Taguchi (L₁₂ (2¹¹)) Orthogonal Array Design

Volume: 17   Issue: 1
Pp: 144-159
Ganesan Poovi and Narayanasamy Damodharan*
DOI: 10.2174/1573409916666200320162948

COVID-19 Pandemic: How can Computer-assisted Methods help to Rein in this Global Menace? promotion: free to download

Volume: 17   Issue: 1
Pp: 1-1
Subhash C. Basak and Lemont B. Kier
DOI: 10.2174/157340991701210112103215

Design and Synthesis of New JAK1 Inhibitors based on SulfonamideTriazine Conjugates open access plus

Volume: 17   Issue:
Pp: 1-11
Safa Daoud and Mutasem O. Taha*
DOI: 10.2174/1573409916666201224152253

Cluster analysis of coronavirus sequences using computational sequence descriptors: With applications to SARS, MERS and SARS-CoV-2 (CoVID-19)

Volume: 17   Issue:
Pp: 1-1
Marjan Vračko, Subhash C. Basak*, Tathagata Dey and Ashesh Nandy
DOI: 10.2174/1573409917666210202092646

Molecular Diversity Assessment using Chemotypes

Volume: 17   Issue:
Pp: 1-1
Hugo O. Villar*, Raghav Mandayan and Mark R. Hansen
DOI: 10.2174/1573409917666210203092432

Nitric oxide inhibition assay and the respective target identification of an aptamer designed to control atherosclerosis

Volume: 17   Issue:
Pp: 1-1
Anant Achary*, Subramanian Manibalan, Pilavadiyan Akshaysri, Sethuraman Thabusree, Madasamy Chitra and Mani Vasanthi
DOI: 10.2174/1573409917666210203092946

Antioxidant, cytotoxic activity and pharmacokinetic studies by SwissAdme, Molinspiration, Osiris and DFT of PhTAD-substituted dihydropyrrole derivatives

Volume: 17   Issue:
Pp: 1-1
Arif Ayar*, Masuk Aksahin, Seda Mesci, Burak Yazgan, Melek Gül and Tuba Yıldırım
DOI: 10.2174/1573409917666210223105722

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

Volume: 16   Issue: 6
Pp: 682-697
Omar Husham Ahmed Al-Attraqchi and Katharigatta N. Venugopala*
DOI: 10.2174/1573409915666190918150136

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

Volume: 16   Issue: 6
Pp: 772-785
Meshari Alazmi*
DOI: 10.2174/1573409915666191003124947

In silico Designing of Novel Inhibitors for Triple Inhibition of Aldose Reductase, Aldose Reductase Like Protein 1, and Aldehyde Reductase

Volume: 16   Issue: 6
Pp: 707-717
Arpita Devi*
DOI: 10.2174/1573409915666191015111200

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

Volume: 16   Issue: 6
Pp: 698-706
Mastura Ibrahim, Saripah Salbiah Syed Abdul Azziz*, Chee Fah Wong*, Yuhanis Mhd Bakri and Fauziah Abdullah
DOI: 10.2174/1573409915666191015112320

Multi-Targeted Design and Development of Dihydroisoquinolines as Potent Antimalarials

Volume: 16   Issue: 6
Pp: 734-740
Raviraj V. Mule*, Sneha P. Rochlani, Prafulla B. Choudhari, Rakesh P. Dhavale and Manish S. Bhatia
DOI: 10.2174/1573409915666191017145833

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

Volume: 16   Issue: 6
Pp: 718-724
Lalita K. Dahiwade*, Sneha P. Rochlani, Prafulla B. Choudhari, Rakesh P. Dhavale and Harinath N. More
DOI: 10.2174/1573409915666191017150843

Virtual Screening-Based Discovery of Potent Hypoglycemic Agents: In Silico, Chemical Synthesis and Biological Study

Volume: 16   Issue: 6
Pp: 741-756
Mohammed A. Khedr *, Omar M. M. Mohafez and Ibrahim A. Al-Haider
DOI: 10.2174/1573409915666191018121558

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

Volume: 16   Issue: 6
Pp: 802-813
Devidas G. Anuse, Suraj N. Mali, Bapu R. Thorat*, Ramesh S. Yamgar and Hemchandra K. Chaudhari
DOI: 10.2174/1573409915666191210125647

Identification of Key Features of CNS Drugs Based on SVM and Greedy Algorithm

Volume: 16   Issue: 6
Pp: 725-733
Ruilin Zhang and Yanrui Ding*
DOI: 10.2174/1573409915666191212095340

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

Volume: 16   Issue: 6
Pp: 667-681
Meysam Shirmohammadi, Esmat Mohammadinasab* and Zakiyeh Bayat
DOI: 10.2174/1573409915666191212152439

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

Volume: 16   Issue: 6
Pp: 786-801
Selvaraj Jubie*, Shyam Sundar, Neetu Yadav, Podila Naresh, Ashish Wadhwani and Jawahar Natarajan
DOI: 10.2174/1573409916666191231102046

Computer-Aided Detection System for the Classification of Non-Small Cell Lung Lesions using SVM

Volume: 16   Issue: 6
Pp: 833-840
Shruti Jain*
DOI: 10.2174/1573409916666200102122021

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: 6
Pp: 757-771
Pragya Nayak* and Monica Kachroo
DOI: 10.2174/1573409916666200116102359

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

Volume: 16   Issue: 6
Pp: 814-832
Mahmoud A. Al-Sha’er*, Qosay A. Al-Balas and Mohammad A. Hassan
DOI: 10.2174/1573409916666200117100326

Acknowledgements to Reviewers promotion: free to download

Volume: 16   Issue: 6
Pp: 841-841

DOI: 10.2174/157340991606210118113553

Searching for Potential Novel BCR-ABL Tyrosine Kinase Inhibitors Through G-QSAR and Docking Studies of Some Novel 2-Phenazinamine Derivatives

Volume: 16   Issue: 5
Pp: 501-510
Mayura Kale*, Gajanan Sonwane and Yogesh Choudhari
DOI: 10.2174/1573409914666181022142934

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

Volume: 16   Issue: 5
Pp: 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

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

Volume: 16   Issue: 5
Pp: 583-598
Hina Shamshad, Abdul Hafiz, Ismail I. Althagafi, Maria Saeed and Agha Zeeshan Mirza*
DOI: 10.2174/1573409915666190827163327

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

Volume: 16   Issue: 5
Pp: 641-653
Abhishek Aher, Trishang Udhwani, Ravina Khandelwal, Akanksha Limaye, Tajamul Hussain, Anuraj Nayarisseri* and Sanjeev Kumar Singh*
DOI: 10.2174/1573409915666190902142524

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

Volume: 16   Issue: 5
Pp: 530-540
Devidas G. Anuse*, Bapu R. Thorat, Sudhir Sawant, Ramesh S. Yamgar*, Hemchandra K. Chaudhari and Suraj N. Mali
DOI: 10.2174/1573409915666190902143648

Extraction and Identification of Two Flavonoids in Phlomoides hyoscyamoides as an Endemic Plant of Iran: The Role of Quercetin in the Activation of the Glutathione Peroxidase, the Improvement of the Hydroxyproline and Protein Oxidation in Bile Duct-Ligated Rats

Volume: 16   Issue: 5
Pp: 629-640
Amir H. Doustimotlagh, Salman Taheri, Mahboubeh Mansourian* and Mahdieh Eftekhari
DOI: 10.2174/1573409915666190903163335

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

Volume: 16   Issue: 5
Pp: 654-666
Yang Li, Yujia Tian, Yao Xi, Zijian Qin and Aixia Yan*
DOI: 10.2174/1573409915666190919153959

Design and Biological Evaluation of 3-Aryl-4-alkylpyrazol-5-amines Based on the Target Fishing

Volume: 16   Issue: 5
Pp: 564-570
Shuchao Ma, Ben Ouyang, Linan Wang and Lei Yao*
DOI: 10.2174/1573409915666191003123900

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

Volume: 16   Issue: 5
Pp: 541-554
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 H.T. de P. da Silva and Lorane I. da S. Hage-Melim*
DOI: 10.2174/1573409915666191015110734

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

Volume: 16   Issue: 5
Pp: 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

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

Volume: 16   Issue: 5
Pp: 599-604
Sakineh Poorhosein Fookolaee, Samad Karkhah, Mahdiye Saadi, Subho Majumdar and Ahmad Karkhah*
DOI: 10.2174/1573409915666191018125653

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

Volume: 16   Issue: 5
Pp: 523-529
Pramod Kumar Sahu, Pranab Kishor Mohapatra*, Dhanji Popatbhai Rajani and Mukesh Kumar Raval*
DOI: 10.2174/1573409915666191025112150

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

Volume: 16   Issue: 5
Pp: 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

The Benefit of Passion Fruit as an Anti-ulcerogenic Diet: Scientific Evidence by In vitro and In silico H+/K+ATPase Inhibitory Activity Assessment

Volume: 16   Issue: 5
Pp: 555-563
Vineeth A. Kumar, Mridula Ramkumar and S.K. Kanthlal*
DOI: 10.2174/1573409915666191025121005

QSPR Models for the Prediction of Some Thermodynamic Properties of Cycloalkanes Using GA-MLR Method

Volume: 16   Issue: 5
Pp: 571-582
Daryoush Joudaki and Fatemeh Shafiei*
DOI: 10.2174/1573409915666191028110756

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-Raf^V600E 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

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