A semiempirical free energy force field with charge‐based desolvation

Cited by (1,000)

Items 601–700 of 1,000

1. Known compounds and new lessons: structural and electronic basis of flavonoid-based bioactivities
   Rohan J. Meshram, Kamini T. Bagul, Shristi P. Pawnikar, Sagar Hindurao Barage, Baban S. Kolte, Rajesh Nivarti Gacche · 2019 · Journal of Biomolecular Structure and Dynamics
2. Getting Docking into Shape Using Negative Image-Based Rescoring
   Sami T. Kurkinen, Sakari Lätti, Olli T. Pentikäinen, Pekka A. Postila · 2019 · Journal of Chemical Information and Modeling
3. Stabilization of c-KIT G-Quadruplex DNA Structures by the RNA Polymerase I Inhibitors BMH-21 and BA-41
   Stefania Mazzini, Raimundo Gargallo, Loana Musso, Francesca De Santis, Anna Maria Aviñó, Leonardo Scaglioni, Ramón Eritja, Massimo Di Nicola, Franco Zunino, Annabella Amatulli et al. · 2019 · International Journal of Molecular Sciences
4. D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU
   D. Santos-Martins, Jerome Eberhardt, Giulia Bianco, Leonardo Solis-Vasquez, F. Ambrosio, Andreas Koch, S. Forli · 2019 · Journal of Computer-Aided Molecular Design
5. Molecular Docking Analysis of Flavonoid Compounds with Matrix Metalloproteinase- 8 for the Identification of Potential Effective Inhibitors
   Amir Taherkhani, Athena Orangi, Shirin Moradkhani, Zahra Khamverdi · 2020 · Letters in Drug Design & Discovery
6. Antibacterial properties of phenothiazine derivatives against multidrug‐resistant Acinetobacter baumannii strains
   Laura Aguilar-Vega, Luis Esaú López-Jácome, Bernardo Franco, Sergio Rodrigo Muñoz-Carranza, Naurú Idalia Vargas-Maya, Rafael Franco‐Cendejas, Melissa Hernández-Durán, M. Otero‐Zúñiga, C. Campo‐Beleño, Jesús Guillermo Jiménez-Cortés et al. · 2021 · Journal of Applied Microbiology
7. Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design
   N. Yan, Diogo Santos‐Martins, Reji Nair, Alan Chu, Ian A. Wilson, Kristen A. Johnson, Stefano Forli, Gareth J. Morgan, H. Michael Petrassi, Jeffery W. Kelly · 2021 · Journal of Medicinal Chemistry
8. Investigation of the interaction between the atypical agonist c[YpwFG] and MOR
   Luca Gentilucci, Federico Squassabia, Rossella De Marco, Roberto Artali, Giuliana Cardillo, Alessandra Tolomelli, Santi Mario Spampinato, Andrea Bedini · 2008 · FEBS Journal
9. Discovery of novel non-peptide inhibitors of BACE-1 using virtual high-throughput screening
   N. Yi Mok, James Chadwick, Katherine A. B. Kellett, Nigel M. Hooper, A. Peter Johnson, Colin W. G. Fishwick · 2009 · Bioorganic & Medicinal Chemistry Letters
10. Target Flexibility in RNA−Ligand Docking Modeled by Elastic Potential Grids
    Dennis M. Krüger, Johannes Bergs, Sina Kazemi, Holger Gohlke · 2011 · ACS Medicinal Chemistry Letters
11. Stability and ATP Binding of the Nucleotide-binding Domain of the Wilson Disease Protein: Effect of the Common H1069Q Mutation
    Agustina Rodriguez-Granillo, Erik Sedlák, Pernilla E. Wittung-Stafshede · 2008 · Journal of Molecular Biology
12. In silico metabolism studies of dietary flavonoids by CYP1A2 and CYP2C9
    Mariana C. Sousa, Rodolpho C. Braga, Bertilha Alves Santana Cintra, Valéria de Oliveira, Carolina Horta Andrade · 2012 · Food Research International
13. Interaction of the σ2 Receptor Ligand PB28 with the Human Nucleosome: Computational and Experimental Probes of Interaction with the H2A/H2B Dimer
    Carmen Abate, Justin E. Elenewski, Mauro Niso, Francesco Berardi, Nicola Antonio Colabufo, Amalia Azzariti, Roberto Perrone, Richard A. Glennon · 2010 · ChemMedChem
14. BioDrugScreen: a computational drug design resource for ranking molecules docked to the human proteome
    Liwei Li, Khuchtumur Bum‐Erdene, Peter H. Baenziger, Joshua J. Rosen, Jamison R. Hemmert, Joy A. Nellis, Marlon Pierce, Samy O. Meroueh · 2009 · Nucleic Acids Research
15. Activation of Human 5-Hydroxytryptamine Type 3 Receptors via an Allosteric Transmembrane Site
    Stuart J. Lansdell, Chaitra Sathyaprakash, Anne I. Doward, Neil S. Millar · 2014 · Molecular Pharmacology
16. Probing Ligand-Binding Modes and Binding Mechanisms of Benzoxazole-Based Amide Inhibitors with Soluble Epoxide Hydrolase by Molecular Docking and Molecular Dynamics Simulation
    Hang Chen, Ying Zhang, Li Liang, Ju‐Guang Han · 2012 · The Journal of Physical Chemistry B
17. Carbohydrazones as new class of carbonic anhydrase inhibitors: Synthesis, kinetics, and ligand docking studies
    Sarosh Iqbal, Muhammad Saleem, M. Kamran Azim, Muhammad Taha, Uzma Salar, Khalid Mohammed Khan, Shahnaz Perveen, Muhammad Iqbal Choudhary · 2017 · Bioorganic Chemistry
18. Synthesis and biological evaluation of novel non-racemic indole-containing allocolchicinoids
    Ekaterina S. Shchegravina, Alexander A. Maleev, Stanislav K. Ignatov, Yu. A. Gracheva, Andreas Stein, Hans‐Günther Schmalz, Andrey E. Gavryushin, Anastasia A. Zubareva, E. V. Svirshchevskaya, Alexey Yu. Fedorov · 2017 · European Journal of Medicinal Chemistry
19. Implicit ligand theory: Rigorous binding free energies and thermodynamic expectations from molecular docking
    David D. L. Minh · 2012 · The Journal of Chemical Physics
20. Do crystal structures obviate the need for theoretical models of GPCRs for structure‐based virtual screening?
    Hao Tang, Xiang Simon Wang, Jui‐Hua Hsieh, Alexander Tropsha · 2012 · Proteins Structure Function and Bioinformatics
21. Non-Nucleoside Inhibitors of Human Adenosine Kinase: Synthesis, Molecular Modeling, and Biological Studies
    Stefania Butini, Sandra Gemma, Margherita Brindisi, Giuseppe Borrelli, Andrea Lossani, Anna Maria Ponte, Andrea Torti, Giovanni Maga, Luciana Marinelli, Valeria La Pietra et al. · 2011 · Journal of Medicinal Chemistry
22. Study on the interaction of glycyrrhizin and glycyrrhetinic acid with RNA
    Shohreh Nafisi, Firouzeh Manouchehri, Mahyar Bonsaii · 2012 · Journal of Photochemistry and Photobiology B Biology
23. Enantiomeric resolution and simulation studies of four enantiomers of 5-bromo-3-ethyl-3-(4-nitrophenyl)-piperidine-2,6-dione on a Chiralpak IA column
    Imran Ali, Mohammad Nadeem Lone, Mohd. Suhail, Zeid A. ALOthman, Abdulrahman Al‐Warthan · 2016 · RSC Advances
24. Dual functional small molecule fluorescent probes for image-guided estrogen receptor-specific targeting coupled potent antiproliferative potency for breast cancer therapy
    Lu Yang, Zhiye Hu, Junjie Luo, Chu Chi Tang, Silong Zhang, Wentao Ning, Chune Dong, Jian Huang, Xianjun Liu, Hai‐Bing Zhou · 2017 · Bioorganic & Medicinal Chemistry
25. Probing the binding reaction of cytarabine to human serum albumin using multispectroscopic techniques with the aid of molecular docking
    Liang Xu, Yanxi Hu, Jin Chun Li, Yufeng Liu, Li Zhang, Haixin Ai, Hongsheng Liu · 2017 · Journal of Photochemistry and Photobiology B Biology
26. Towards rational design of metal-organic framework-based drug delivery systems
    Anna A. Simagina, Mikhail V. Polynski, Alexander V. Vinogradov, Evgeny A. Pidko · 2018 · Russian Chemical Reviews
27. A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions
    Lena Kalinowsky, Julia Weber, Shantheya Balasupramaniam, Knut Baumann, Ewgenij Proschak · 2018 · ACS Omega
28. Calculation of Second Virial Coefficients of Atomistic Proteins Using Fast Fourier Transform
    Sanbo Qin, Huan‐Xiang Zhou · 2019 · The Journal of Physical Chemistry B
29. Addressing the Biochemical Foundations of a Glucose-Based “Trojan Horse”-Strategy to Boron Neutron Capture Therapy: From Chemical Synthesis to In Vitro Assessment
    Jelena Matović, Juulia Järvinen, Helena C. Bland, Iris K. Sokka, Surachet Imlimthan, Ruth Mateu Ferrando, Kristiina M. Huttunen, Juri M. Timonen, Sirpa Peräniemi, Olli Aitio et al. · 2020 · Molecular Pharmaceutics
30. Interaction between DNA, Albumin and Apo-Transferrin and Iridium(III) Complexes with Phosphines Derived from Fluoroquinolones as a Potent Anticancer Drug
    Sandra Kozieł, Monika Katarzyna Lesiów, Daria B. Wojtala, Edyta Dyguda‐Kazimierowicz, Dariusz C. Bieńko, Urszula Katarzyna Komarnicka · 2021 · Pharmaceuticals
31. Nitric Oxide Photo-Donor Hybrids of Ciprofloxacin and Norfloxacin: A Shift in Activity from Antimicrobial to Anticancer Agents
    Antonino Nicolò Fallica, Carla Barbaraci, Emanuele Amata, Lorella Pasquinucci, Rita Turnaturi, Maria Dichiara, Sebastiano Intagliata, Marzia Bruna Gariboldi, Emanuela Marras, Viviana Teresa Orlandi et al. · 2021 · Journal of Medicinal Chemistry
32. Advances in synthesis and biological activities of benzotriazole analogues: A micro review
    Hari Babu Bollikolla, S. N. Murthy Boddapati, Swetha Thangamani, Baby Ramana Mutchu, Mohammed Mujahid Alam, Mohamed Hussien, Sreekantha Babu Jonnalagadda · 2022 · Journal of Heterocyclic Chemistry
33. Effects of Isorhamnetin on Tyrosinase: Inhibition Kinetics and Computational Simulation
    Yue-Xiu Si, Zhi-Jiang WANG, Daeui Park, Hyoung Oh Jeong, Sen Ye, Hae Young Chung, Jun‐Mo Yang, Shang‐Jun Yin, Guo-Ying Qian · 2012 · Bioscience Biotechnology and Biochemistry
34. A Kernel for Open Source Drug Discovery in Tropical Diseases
    Leticia Ortí, Rodrigo J. Carbajo, Ursula Pieper, Narayanan Eswar, Stephen M. Maurer, Arti K. Rai, Ginger Taylor, Matthew H. Todd, Antonio Pineda‐Lucena, Andrej Šali et al. · 2009 · PLoS neglected tropical diseases
35. Discovery of Small Molecule Inhibitors of Protein−Protein Interactions Using Combined Ligand and Target Score Normalization
    Fergal Casey, Émilie Pihan, Denis C. Shields · 2009 · Journal of Chemical Information and Modeling
36. DB-02, a C-6-Cyclohexylmethyl Substituted Pyrimidinone HIV-1 Reverse Transcriptase Inhibitor with Nanomolar Activity, Displays an Improved Sensitivity against K103N or Y181C Than S-DABOs
    Xing‐Jie Zhang, Li-He Lu, Ruirui Wang, Yueping Wang, Rong‐Hua Luo, Christopher Cong Lai, Liu‐Meng Yang, Yan‐Ping He, Yong‐Tang Zheng · 2013 · PLoS ONE
37. Unexpected wide substrate specificity of C. perfringens α-toxin phospholipase C
    Patricia Urbina, M. Isabel Collado, Alicia Alonso, Félix M. Goñi, Marietta Flores-Dı́az, Alberto Alape‐Girón, Jean‐Marie Ruysschaert, Marc Ferdinand Lensink · 2011 · Biochimica et Biophysica Acta (BBA) - Biomembranes
38. Polymorphic study and anti-inflammatory activity of a 3-cyano-2-pyridone based flexible model
    Sunil K. Rai, Praveen Singh, Shaziya Khanam, Ashish K. Tewari · 2016 · New Journal of Chemistry
39. Characterization of the action of tyrosinase on resorcinols
    Antonio Garcia-Jimenez, José A. Teruel, José Berná, José Neptuno Rodríguez‐López, José Tudela, Pedro Antonio Garcı́a-Ruiz, Francisco Garcı́a-Cánovas · 2016 · Bioorganic & Medicinal Chemistry
40. Molecular insights into Aβ42 protofibril destabilization with a fluorinated compound D744: A molecular dynamics simulation study
    Rajneet Kaur Saini, Suniba Shuaib, Bhupesh Goyal · 2017 · Journal of Molecular Recognition
41. Cucurbitacin D Reprograms Glucose Metabolic Network in Prostate Cancer
    Mohammed Sikander, Shabnam Malik, Neeraj Chauhan, Parvez Κhan, Sonam Kumari, Vivek Kumar Kashyap, Sheema Khan, Aditya Ganju, Fathi T. Halaweish, Murali Mohan Yallapu et al. · 2019 · Cancers
42. Class I Phospho-inositide-3-kinases (PI3Ks) Isoform-Specific Inhibition Study by the Combination of Docking and Molecular Dynamics Simulation
    Ming Han, John Z. H. Zhang · 2009 · Journal of Chemical Information and Modeling
43. Pharmacological Chaperones and Protein Conformational Diseases: Approaches of Computational Structural Biology
    Daniela Grasso, Silvia Galderisi, Annalisa Santucci, Andrea Bernini · 2023 · International Journal of Molecular Sciences
44. Synthesis, structure and urease inhibition studies of Schiff base copper(II) complexes with planar four-coordinate copper(II) centers
    Xiongwei Dong, Taolian Guo, Yuguang Li, Yongming Cui, Qiang Wang · 2013 · Journal of Inorganic Biochemistry
45. Structural basis for the functional and inhibitory mechanisms of β-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Plasmodium falciparum
    Koustav Maity, Bharat Somireddy Venkata, Neha Kapoor, Namita Surolia, Avadhesha Surolia, Kaza Suguna · 2011 · Journal of Structural Biology
46. Molecular Recognition of H3/H4 Histone Tails by the Tudor Domains of JMJD2A: A Comparative Molecular Dynamics Simulations Study
    Musa Ozboyaci, Attila Gürsoy, Burak Erman, Özlem Keskin · 2011 · PLoS ONE
47. Benzofuroxane Derivatives as Multi-Effective Agents for the Treatment of Cardiovascular Diabetic Complications. Synthesis, Functional Evaluation, and Molecular Modeling Studies
    Stefania Sartini, Sandro Cosconati, Luciana Marinelli, Elisabetta Barresi, Salvatore Di Maro, Francesca Simorini, Sabrina Taliani, Silvia Salerno, Anna María Marini, Federico Da Settimo et al. · 2012 · Journal of Medicinal Chemistry
48. Structure-based drug design targeting the cell membrane receptor GPBAR1: exploiting the bile acid scaffold towards selective agonism
    Francesco Saverio Di Leva, Carmen Festa, Barbara Renga, Valentina Sepe, Ettore Novellino, Stefano Fiorucci, Angela Zampella, Vittorio Limongelli · 2015 · Scientific Reports
49. Synthesis, characterization, in vitro cytotoxicity, in silico ADMET analysis and interaction studies of 5-dithiocarbamato-1,3,4-thiadiazole-2-thiol and its zinc( ii ) complex with human serum albumin: combined spectroscopy and molecular docking investigations
    Fereshteh Shiri, Somaye Shahraki, Sadegh Baneshi, Massoud Nejati‐Yazdinejad, Mostafa Heidari Majd · 2016 · RSC Advances
50. Synthesis and biological evaluation of largazole zinc-binding group analogs
    Bumki Kim, Ranjala Ratnayake, Hyunji Lee, Guqin Shi, Sabrina L. Zeller, Chenglong Li, Hendrik Luesch, Jiyong Hong · 2017 · Bioorganic & Medicinal Chemistry
51. Biomedical application studies of Schiff base metal complexes containing pyridine moiety: molecular docking and a DFT approach
    Liji John, Raphael Selwin Joseyphus, Isaac Hubert Joe · 2020 · SN Applied Sciences
52. Methyl jasmonate encapsulated in protein-based nanoparticles to enhance water dispersibility and used as coatings to improve cherry tomato storage
    Xiaochuan Wu, Qiuyun Hu, Xianrui Liang, Jie Chen, Chen Huan, Sheng Fang · 2022 · Food Packaging and Shelf Life
53. Structure Based Modeling of Small Molecules Binding to the TLR7 by Atomistic Level Simulations
    Francesco Gentile, Marco A. Deriu, Ginevra Licandro, Alessio Prunotto, Andrea Danani, Jack A. Tuszyński · 2015 · Molecules
54. CSAR Scoring Challenge Reveals the Need for New Concepts in Estimating Protein–Ligand Binding Affinity
    Fedor N. Novikov, Alexey A. Zeifman, Oleg V. Stroganov, Viktor S. Stroylov, Val Kulkov, Ghermes G. Chilov · 2011 · Journal of Chemical Information and Modeling
55. Structure and Stability of Human Telomeric G-Quadruplex with Preclinical 9-Amino Acridines
    Rubén Ferreira, Roberto Artali, Adam R. Benoit, Raimundo Gargallo, Ramón Eritja, David M. Ferguson, Yuk Yin Sham, Stefania Mazzini · 2013 · PLoS ONE
56. In silico saturation mutagenesis and docking screening for the analysis of protein-ligand interaction: the Endothelial Protein C Receptor case study
    Federica Chiappori, Pasqualina D’Ursi, Ivan Merelli A, Luciano Milanesi, Ermanna Rovida · 2009 · BMC Bioinformatics
57. Synthesis, biochemical evaluation and molecular modeling studies of novel rhodium complexes with nanomolar activity against Platelet Activating Factor
    Αλέξανδρος Τσούπρας, Athanasios Papakyriakou, Constantinos Alexandros Demopoulos, Athanassios I. Philippopoulos · 2012 · Journal of Inorganic Biochemistry
58. Identification of a glutathione peroxidase inhibitor that reverses resistance to anticancer drugs in human B-cell lymphoma cell lines
    Riad Schulz, Thomas Emmrich, Heidi Lemmerhirt, Ulrike Leffler, Kristin Sydow, Carsten Hirt, Thomas Kiefer, Andreas Link, Patrick J. Bednarski · 2012 · Bioorganic & Medicinal Chemistry Letters
59. Identification of novel molecular scaffolds for the design of MMP-13 inhibitors: A first round of lead optimization
    Valeria La Pietra, Luciana Marinelli, Sandro Cosconati, Francesco Saverio Di Leva, Elisa Nuti, Salvatore Santamaria, Isabella Pugliesi, Matteo Morelli, Francesca Casalini, Armando Rossello et al. · 2011 · European Journal of Medicinal Chemistry
60. Fluorescence, circular dichroism, NMR, and docking studies of the interaction of the alkaloid malbrancheamide with calmodulin
    Mario Figueroa, Martín González‐Andrade, Alejandro Sosa‐Peinado, Abraham Madariaga‐Mazón, Federico del Río‐Portilla, María Del Carmen González, Rachel Mata · 2010 · Journal of Enzyme Inhibition and Medicinal Chemistry
61. Synthesis and Pharmacological Evaluation of Some 4‐Oxo‐quinoline‐2‐carboxylic Acid Derivatives as Anti‐inflammatory and Analgesic Agents
    Orazio Mazzoni, Giovanni Esposito, Maria Vittoria Diurno, Diego Brancaccio, Alfonso Carotenuto, Paolo Grieco, Ettore Novellino, Walter Filippelli · 2010 · Archiv der Pharmazie
62. SLITHER: a web server for generating contiguous conformations of substrate molecules entering into deep active sites of proteins or migrating through channels in membrane transporters
    P.-H. Lee, K.-L. Kuo, P.-Y. Chu, Eric Minwei Liu, Jung‐Hsin Lin · 2009 · Nucleic Acids Research
63. Computational and Experimental Insights into the Mechanism of Substrate Recognition and Feedback Inhibition of Protoporphyrinogen Oxidase
    Ge‐Fei Hao, Ying Chong Tan, Sheng‐Gang Yang, Zhifang Wang, Chang‐Guo Zhan, Zhen Xi, Guang‐Fu Yang · 2013 · PLoS ONE
64. In silico Engineering of L-Asparaginase to Have Reduced Glutaminase Side Activity for Effective Treatment of Acute Lymphoblastic Leukemia
    L. N. Ramya, Mukesh Doble, V. P. B. Rekha, Krishna Kanth Pulicherla · 2011 · Journal of Pediatric Hematology/Oncology
65. Design, synthesis and molecular docking study of novel pyrrole-based α-amylase and α-glucosidase inhibitors
    Nikhil C. Jadhav, Akshata R. Pahelkar, Neha V. Desai, Vikas N. Telvekar · 2017 · Medicinal Chemistry Research
66. Targeting DNA Repair in Tumor Cells via Inhibition of ERCC1–XPF
    Ahmed H. Elmenoufy, Francesco Gentile, David Jay, Feridoun Karimi‐Busheri, Xiaoyan Yang, Olivier M. Soueidan, Claudia Weilbeer, Rajam S. Mani, Khaled Barakat, Jack A. Tuszyński et al. · 2019 · Journal of Medicinal Chemistry
67. Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors
    Yusra Sajid Kiani, Kara E. Ranaghan, Ishrat Jabeen, Adrian John Mulholland · 2019 · International Journal of Molecular Sciences
68. Elucidation of Novel Structural Scaffold in Rohu TLR2 and Its Binding Site Analysis with Peptidoglycan, Lipoteichoic Acid and Zymosan Ligands, and Downstream MyD88 Adaptor Protein
    Bikash Ranjan Sahoo, Madhubanti Basu, Banikalyan Swain, Manas Ranjan Dikhit, Pallipuram Jayasankar, Mrinal Samanta · 2013 · BioMed Research International
69. Implications of HIV-1 M Group Polymorphisms on Integrase Inhibitor Efficacy and Resistance: Genetic and Structural in Silico Analyses
    Eriketi Z. Loizidou, Ioanna Kousiappa, Constantinos D. Zeinalipour‐Yazdi, David A. M. C. van de Vijver, Leondios G. Kostrikis · 2008 · Biochemistry
70. Clinical proteomics and OMICS clues useful in translational medicine research
    Elena López‐Camacho, Luís Madero, J. López-Pascual, Martin Latterich · 2012 · Proteome Science
71. Design, synthesis and antiproliferative activity of hydroxyacetamide derivatives against HeLa cervical carcinoma cell and breast cancer cell line
    Supriyo Saha, Dilipkumar Pal, Sushil Kumar · 2016 · Tropical Journal of Pharmaceutical Research
72. Antidiabetic and allied biochemical roles of new chromeno-pyrano pyrimidine compounds: synthesis, in vitro and in silico analysis
    Shrikant V. Hese, Rohan J. Meshram, Rahul D. Kamble, Pratima P. Mogle, Kapil K. Patil, Sonali Shankar Kamble, Rajesh Nivarti Gacche, Bhaskar Sadashiv Dawane · 2017 · Medicinal Chemistry Research
73. Synthesis, crystal structures, molecular docking and urease inhibition studies of Ni(II) and Cu(II) Schiff base complexes
    S. Sangeeta, Khursheed Ahmad, N. Noorussabah, Shubham Bharti, Mahesh Kumar Mishra, Sitaram Sharma, Mukesh Choudhary · 2017 · Journal of Molecular Structure
74. GalaxyDock3: Protein–ligand docking that considers the full ligand conformational flexibility
    Jinsol Yang, Minkyung Baek, Chaok Seok · 2019 · Journal of Computational Chemistry
75. Model Optimization and In Silico Analysis of Potential Dipeptidyl Peptidase IV Antagonists from GC-MS Identified Compounds in Nauclea latifolia Leaf Extracts
    Franklyn Nonso Iheagwam, Olubanke Olujoke Ogunlana, Shalom Nwodo Chinedu · 2019 · International Journal of Molecular Sciences
76. Exploring the Biochemical Foundations of a Successful GLUT1-Targeting Strategy to BNCT: Chemical Synthesis and In Vitro Evaluation of the Entire Positional Isomer Library of ortho-Carboranylmethyl-Bearing Glucoconjugates
    Jelena Matović, Juulia Järvinen, Iris K. Sokka, Surachet Imlimthan, Jan‐Erik Raitanen, Ahmed B. Montaser, Hannu Maaheimo, Kristiina M. Huttunen, Sirpa Peräniemi, Anu J. Airaksinen et al. · 2020 · Molecular Pharmaceutics
77. Identification and validation of fusidic acid and flufenamic acid as inhibitors of SARS-CoV-2 replication using DrugSolver CavitomiX
    Michael Hetmann, Christine Langner, Vedat Durmaz, Marco Cespugli, Katharina Köchl, A. Krassnigg, Klara Blaschitz, Silvia Groiss, Martina Loibner, David Ruau et al. · 2023 · Scientific Reports
78. Understanding traditional Chinese medicine anti-inflammatory herbal formulae by simulating their regulatory functions in the human arachidonic acid metabolic network
    Shuo Gu, Ning Yin, Jianfeng Pei, Luhua Lai · 2013 · Molecular BioSystems
79. Synthesis and evaluation of resveratrol derivatives as new chemical entities for cancer
    Chaitanya Mulakayala, B. Babajan, Madhusudana Pulaganti, C. M. Anuradha, Raja Mohan Rao, Ravi Prakash Nune, Sunil K. Manna, Naveen Mulakayala, Chitta Suresh Kumar · 2013 · Journal of Molecular Graphics and Modelling
80. Discovery of novel SERMs with a ferrocenyl entity based on the oxabicyclo[2.2.1]heptene scaffold and evaluation of their antiproliferative effects in breast cancer cells
    Yangfan Zheng, Caihua Wang, Changhao Li, Jinxia Qiao, Feng Zhang, Minjian Huang, Wenming Ren, Chune Dong, Jian Huang, Hai‐Bing Zhou · 2012 · Organic & Biomolecular Chemistry
81. Discovery of 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one as a phosphodiesterase-5 inhibitor and its complex crystal structure
    Na-Na Shang, Yongxian Shao, Ying-Hong Cai, Matthew Guan, Manna Huang, Wenjun Cui, Lin Shu He, Yan-Jun Yu, Lei Huang, Zhe Li et al. · 2014 · Biochemical Pharmacology
82. Studies on Deimmunization of Antileukaemic L-Asparaginase to have Reduced Clinical Immunogenicity- An in silico Approach
    L. N. Ramya, Krishna Kanth Pulicherla · 2015 · Pathology & Oncology Research
83. Deciphering a mechanism of membrane permeabilization by α-hordothionin peptide
    Svetlana V. Oard · 2011 · Biochimica et Biophysica Acta (BBA) - Biomembranes
84. Design and synthesis of 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles and pyrazolo[3,4-b]pyridines for Aurora-A kinase inhibitors
    Jianyou Shi, Guobin Xu, Wei Zhu, Haoyu Ye, Shengyong Yang, Youfu Luo, Jing Han, Jincheng Yang, Rui Li, Yuquan Wei et al. · 2010 · Bioorganic & Medicinal Chemistry Letters
85. Further insight into the pH effect on the catalysis of mushroom tyrosinase
    Miguel A. Maria‐Solano, Carmen Vanessa Ortiz‐Ruiz, José Muñoz-Muñoz, José A. Teruel, José Berná, Pedro Antonio Garcı́a-Ruiz, Francisco Garcı́a-Cánovas · 2015 · Journal of Molecular Catalysis B Enzymatic
86. Identification of small molecule inhibitors of Interleukin-18
    Brian Krumm, Xiangzhi Meng, Yan Xiang, Junpeng Deng · 2017 · Scientific Reports
87. In vitro activity of new N-benzyl-1H-benzimidazol-2-amine derivatives against cutaneous, mucocutaneous and visceral Leishmania species
    Rocío Nieto-Meneses, Rafael Castillo, Alicia Hernández‐Campos, Armando Maldonado-Rangel, Jeferson B. Mateus‐Ruiz, Pedro Josué Trejo–Soto, Benjamín Nogueda‐Torres, María Auxiliadora Dea‐Ayuela, Francisco Bolás-Fernández, Carlos A. Méndez-Cuesta et al. · 2017 · Experimental Parasitology
88. Small Molecule Drug Design
    Vartika Tomar, Mohit Mazumder, Ramesh Chandra, Jian Ping Yang, Meena Kishore Sakharkar · 2018 · Elsevier eBooks
89. Protein-Ligand Interaction Graphs: Learning from Ligand-Shaped 3D Interaction Graphs to Improve Binding Affinity Prediction
    Marc A. Moesser, Dominik Klein, Fergus Boyles, Charlotte Mary Deane, Andrew Baxter, Garrett M. Morris · 2022 · bioRxiv (Cold Spring Harbor Laboratory)
90. The Relationship between the IC50 Values and the Apparent Inhibition Constant in the Study of Inhibitors of Tyrosinase Diphenolase Activity Helps Confirm the Mechanism of Inhibition
    Pablo García‐Molina, Francisco Garcı́a-Molina, José A. Teruel, José Neptuno Rodríguez‐López, Francisco Garcı́a-Cánovas, José Muñoz-Muñoz · 2022 · Molecules
91. A Brominated Furanone Inhibits Pseudomonas aeruginosa Quorum Sensing and Type III Secretion, Attenuating Its Virulence in a Murine Cutaneous Abscess Model
    Naybi Muñoz-Cázares, Israel Castillo‐Juárez, Rodolfo García‐Contreras, Víctor Alberto Castro‐Torres, Miguel Ángel Díaz-Guerrero, José S. Rodríguez‐Zavala, Héctor Quezada, Bertha González‐Pedrajo, Mariano Martínez‐Vázquez · 2022 · Biomedicines
92. Synthesis, structure–activity relationship and molecular docking of cyclohexenone based analogous as potent non-nucleoside reverse-transcriptase inhibitors
    Muhammad Faizan Nazar, Muhammad Imran Abdullah, Amir Badshah, Asif Mahmood, Usman Ali Rana, Salah Ud‐Din Khan · 2015 · Journal of Molecular Structure
93. Asymmetric synthesis of (S)-3-chloro-1-phenyl-1-propanol using Saccharomyces cerevisiae reductase with high enantioselectivity
    Yun‐Hee Choi, Hye Jeong Choi, Doo‐Il Kim, Ki-Nam Uhm, Hyung Kwoun Kim · 2010 · Applied Microbiology and Biotechnology
94. Structure-based calculation of drug efficiency indices
    Csaba Hetényi, Uko Maran, Alfonso T. García‐Sosa, Mati M. Karelson · 2007 · Bioinformatics
95. Structural Properties and Biological Prediction of ({[(1E)-3-(1H-Imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-methylphenyl)methanone: An In Silico Approach
    Maha S. Almutairi, Devarasu Manimaran, Isaac Hubert Joe, Ola Ahmed Saleh, Mohamed Ibrahim Attia · 2015 · Symmetry
96. Different Binding Modes of Small and Large Binders of GAT1
    Thomas Wein, Marilena Petrera, Lars Allmendinger, Georg C. Höfner, Jörg Pabel, Klaus T. Wanner · 2016 · ChemMedChem
97. Natural Phenolic Inhibitors of Trichothecene Biosynthesis by the Wheat Fungal Pathogen Fusarium culmorum: A Computational Insight into the Structure-Activity Relationship
    G Pani, Alessandro Dessì, Roberto Nico Dallocchio, Barbara Scherm, Emanuela Azara, Giovanna Delogu, Quirico Migheli · 2016 · PLoS ONE
98. Discovery of the first dual G-triplex/G-quadruplex stabilizing compound: a new opportunity in the targeting of G-rich DNA structures?
    Jussara Amato, Alessia Pagano, Sandro Cosconati, Giorgio Amendola, Iolanda Fotticchia, Nunzia Iaccarino, Jessica Marinello, Alessio De Magis, Giovanni Capranico, Ettore Novellino et al. · 2016 · Biochimica et Biophysica Acta (BBA) - General Subjects
99. The steroid metabolite 16(β)-OH-androstenedione generated by CYP21A2 serves as a substrate for CYP19A1
    Jens Neunzig, Mohammed Milhim, Lina Schiffer, Yogan Khatri, Josef Zapp, Alberto Sánchez‐Guijo, Michaela F. Hartmann, Stefan Alexander Wudy, Rita Bernhardt · 2017 · The Journal of Steroid Biochemistry and Molecular Biology
100. Action of 2,2′,4,4′-tetrahydroxybenzophenone in the biosynthesis pathway of melanin
     Antonio Garcia-Jimenez, José A. Teruel, Pedro Antonio Garcı́a-Ruiz, José Berná, José Neptuno Rodríguez‐López, José Tudela, Francisco Garcı́a-Cánovas · 2017 · International Journal of Biological Macromolecules