Design, Synthesis, Molecular Docking, and Antibacterial Evaluation of Some Novel Flouroquinolone Derivatives as Potent Antibacterial Agent by Mehul M. Patel, Laxman J. Patel

“…To understand the interaction of binding sites with bacterial protein receptor, the docking study was performed using topoisomerase II DNA gyrase enzymes (PDB ID: 2XCT) by Schrodinger’s Maestro program. …”
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TREM‑1 as a Potential Coreceptor in Norovirus Pathogenesis: Insights from Transcriptomic Analysis and Molecular Docking by Mike Telemaco Contreras Colmenares, Amanda de Oliveira Matos, Pedro Henrique dos Santos Dantas, José Rodrigues Do Carmo Neto, Bruno Júnior Neves, Luiz Gustavo Araújo Gardinassi, Marcelle Silva-Sales, Helioswilton Sales-Campos

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AXL inhibitors selected by molecular docking: Option for reducing SARS-CoV-2 entry into cells by Galindo-Hernández Octavio, Vique-Sánchez José Luis

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Carboxymethyl hemicellulose hydrogel as a fluorescent biosensor for bacterial and fungal detection with DFT and molecular docking studies by Hebat-Allah S. Tohamy

“…Both hydrogels also exhibited antifungal properties against Candida albicans. Molecular docking studies revealed that the CM-Hemi@Ca-N–CDs hydrogel had strong binding interactions with the protein from Staphylococcus aureus and Candida albicans (1.92 A°) compard to Escherichia coli (2.01 A°), which was aligned with the inhibition zone measurements from the antibacterial test. …”
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Bio-active composition, antibacterial activity and molecular docking studies of Salicia nitida (Benth.) root extracts by Wisdom U. Ike, Okereke C. Stanley, Nosiri Ijeoma, Okamgba C. Okezie, Nwokocha W. Osita, Aguwanba Chinedu, Aaron C. Friday

Subjects: “…molecular docking…”
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Novel thiazolyl-pyrimidine derivatives as potential anticancer agents: Synthesis, biological evaluation, and molecular docking studies by Tariq Z. Abolibda, Abdel-Aziz A.A. El-Sayed, Basant Farag, Magdi E.A. Zaki, Abdulwahed Alrehaily, Hossein M. Elbadawy, Ahmad A. Al-Shahri, Saleh R. Alsenani, Sobhi M. Gomha

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Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb by K. KrishnaKumar, M. Jenifer, T.J. Nandhini, M. Sridharan, G. Sabarinathan, Pallavi M. Shanthappa

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One-Pot Synthesis of Novel Furochromone and Oxazocine Derivatives as Promising Antitumor Agents with Their Molecular Docking Studies by Rita M. Borik

“…Furthermore, the molecular docking studies of these novel derivatives of furochromone and oxazocine showed good agreement with the biological results when their binding pattern and affinity towards the active site of EGFR was investigate.…”
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Physicochemical properties and drug likeness of hydroxycinnamic acids and their molecular docking with caffeine and amoxicillin: Potential anticancer drugs by Umer Sherefedin, Abebe Belay, Kusse Gudishe, Alemu Kebede, Alemayehu Getahun Kumela, Tesfaye Feyisa, Jebel Haji Mahamud, Shallo Fekadu

Subjects: “…Molecular docking…”
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Based on network pharmacology and molecular docking to study the mechanisms of active ingredients of ginseng in the treatment of atopic dermatitis by BU Jialiang, SHEN Lin, MENG Yuan, PIAO Yingshi

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Elucidating Molecular Interactions of Natural Inhibitors with HPV-16 E6 Oncoprotein through Docking Analysis by Satish Kumar, Lingaraja Jena, Sneha Galande, Sangeeta Daf, Kanchan Mohod, Ashok K. Varma

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Network Pharmacology, Molecular Docking, and Molecular Dynamics Analysis of Honokiol against Triple-negative Breast Cancer by Hassan H. Alhassan

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Exploring the Interactions Between Caffeic Acid and Human Serum Albumin Using Spectroscopic and Molecular Docking Techniques by Ali Jahanban-Esfahlan, Leila Roufegarinejad, Mahnaz Tabibiazar, José M. Lorenzo, Ryszard Amarowicz

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Exploring the mechanism of Schisandra rubriflora in the treatment of polycystic ovary syndrome based on network pharmacology and molecular docking by Zhengyan Dou, Qingxian Li, Jing Zhang, Xin Zhang

“…The aim of this study was to elucidate the effects of Schisandra rubriflora (S. rubriflora) on PCOS and its related mechanisms using network pharmacology, molecular docking and in vitro experiments. Materials and methods HERB database and SwissTargetPrediction database were used to obtain the active components and the targets of S. rubriflora. …”
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Exploring the inhibitory potential of xanthohumol on MEK1/2: a molecular docking and dynamics simulation investigation by Zohreh Gholizadeh Siahmazgi, Shiva Irani, Ali Ghiaseddin, Fereshteh Soutodeh, Zahra Gohari, Jaber Afifeh, Amirreza Pashapouryeganeh, Hilda Samimi, Mahmood Naderi, Parviz Fallah, Vahid Haghpanah

“…Findings/Results: The docking results revealed that the best binding energies for MEK1-Xn (-10.70 Kcal/mol), MEK2-Xn (-9.41 Kcal/mol), BRaf-MEK1-Xn (-10.91 Kcal/mol), and BRaf-MEK2-Xn (-8.54 Kcal/mol) were very close to those of the Tra complexes with their targets, MEK1 and MEK2. …”
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1,5-Dichloroethanoanthracene Derivatives As Antidepressant Maprotiline Analogs: Synthesis, DFT Computational Calculations, and Molecular Docking by Mujeeb A. Sultan, Renjith Raveendran Pillai, Eman Alzahrani, Ahmed A. Alsofi, Sadam A. Al-Qadhi, Rami Adel Pashameah

“…In addition, the side chain of this aldehyde 2 was extended via the Wittig reaction to obtain the unsaturated ester 5 that was subjected to selective olefinic catalytic hydrogenation to obtain the corresponding saturated ester 6. Molecular docking simulation showed that all the compounds (1, 2, 5, and 6) have high antidepressant activities and form stable complexes with LeuT by inhibiting the neurotransmitter reuptake at the synapse and hence are good candidates as antidepressant drugs.…”
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Molecular docking and quantitative structure-activity relationships for a series of Trypanosoma cruzi dihydroorotate dehydrogenase inhibitors by Gabriela Ciffeli de Jesus, Tatiana Santana Ribeiro, Adriano D. Andricopulo, Leonardo Luiz Gomes Ferreira

“…Although restricted to a congeneric series and focused solely on 2D and 3D descriptors, these QSAR models and molecular docking analyses identified key properties and intermolecular interactions for designing and optimizing new compounds as potent T. cruzi DHODH inhibitors.…”
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Synthesis, SAR, and Docking Studies Disclose 2-Arylfuran-1,4-naphthoquinones as In Vitro Antiplasmodial Hits by Tatiane Freitas Borgati, Maria Fernanda Alves do Nascimento, Juma Fortunato Bernardino, Lunamaura Claudia Oliveira Martins, Alex Gutterres Taranto, Alaíde Braga de Oliveira

“…Ortho- and para-naphthoquinones with a furan ring fused to the quinonoid moiety were more potent than 2-hydroxy-3-(1′-alkenyl)-1,4-naphthoquinones, while ortho-furanonaphthoquinones were more cytotoxic. Molecular docking to Plasmodium targets Pfcyt bc1 complex and PfDHOD enzyme showed that five out of the 28 naphthoquinones disclosed favorable binding energies. …”
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Synthesis, Molecular Docking, Molecular Dynamic Simulation Studies, and Antitubercular Activity Evaluation of Substituted Benzimidazole Derivatives by Shankar Thapa, Mahalakshmi Suresha Biradar, Shachindra L. Nargund, Iqrar Ahmad, Mohit Agrawal, Harun Patel, Ashish Lamsal

“…This study focuses on conducting a thorough investigation into the synthesis, evaluation of anti-Tb activity, molecular docking, and molecular dynamic simulation of substituted benzimidazole derivatives. …”
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3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1 by Jahan B. Ghasemi, Valentin Davoudian

“…This model gives a remarkably high r2pred(0.66) for a test set of 10 compounds. Docking studies were performed to investigate the mode of interaction between β-carboline derivatives and the active site of the most probable anticancer receptor, polo-like kinase protein.…”
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