Screening of Some Sulfonamide and Sulfonylurea Derivatives as Anti-Alzheimer’s Agents Targeting BACE1 and PPARγ by Ning Li, Yan Wang, Wensheng Li, Haiyan Li, Liu Yang, Jun Wang, Hazem A. Mahdy, Ahmed B. M. Mehany, Dareen A. Jaiash, Eman Y. Santali, Ibrahim H. Eissa

“…They were also docked into the binding site of BACE1. In addition, ADMET and physicochemical properties of these compounds were considered. …”
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Le quai no 9 du port romain de Saint-Lupien à Rezé/Ratiatum (Loire-Atlantique) by Jimmy Mouchard, Matthieu Yacger

“…AD, the gradual backfilling of the base of the riverbank slope marks the definitive abandonment of the docks in their monumental form, in the face of the worsening hydrological crisis. …”
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Les quais nos 1, 12 et 13 du port romain de Saint-Lupien à Rezé/Ratiatum (Loire-Atlantique) by Xavier Favreau, Nicolas Ménez

“…AD, the gradual backfilling of the base of the riverbank slope marks the definitive abandonment of the docks in their monumental form, in the face of the worsening hydrological crisis. …”
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Interaction mechanism of egg white- derived ACE inhibitory peptide TNGIIR with ACE and its effect on the expression of ACE and AT1 receptor by Zhipeng Yu, Hui Guo, David Shiuan, Chensi Xia, Wenzhu Zhao, Long Ding, Fuping Zheng, Jingbo Liu

“…In this work, molecular docking revealed that TNGIIR established hydrogen bonds with the S1 (Ala 354), S2 (Gln 281, His 513, Tyr 520 and Lys 511) and S1′ (Glu 162) pockets of ACE. …”
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Computational and Biological Comparisons of Plant Steroids as Modulators of Inflammation through Interacting with Glucocorticoid Receptor by Mohamed A. Morsy, Snehal S. Patel, Azza A. K. El-Sheikh, Jignasa K. Savjani, Anroop B. Nair, Jigar N. Shah, Katharigatta N. Venugopala

“…This was approached both in silico using molecular docking against glucocorticoid receptor (GR) and in vivo in two different animal models. …”
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Predictive Assessment of the Antiviral Properties of Imperata cylindrica against SARS-CoV-2 by Frank Eric Tatsing Foka, Hazel Tumelo Mufhandu

“…Only eight phytochemicals (bifendate, cylindrene, tabanone, siderin, 5-hydroxy-2-[2-(2-hydroxyphenyl)ethyl]-4H-1-benzopyran-4-one, maritimin, 5-methoxyflavone, and flavone) displayed high binding affinities with Mpro with docking scores ranging from −5.6 kcal/mol to −9.1 kcal/mol. …”
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Exploring EPR Parameters of 187Re Complexes for Designing New MRI Probes: From the Gas Phase to Solution and a Model Protein Environment by Gustavo A. Andolpho, Elaine F. F. da Cunha, Teodorico C. Ramalho

“…Then, a thermodynamic analysis was performed to confirm the stability of the complex. Furthermore, a docking study of ReABT at the enzyme PI3K active site and Aiso calculations of ReABT in the enzyme environment were carried out. …”
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Antimicrobial Activity and Metabolomic Analysis of Linalool Against Pathogenic Bacteria Methicillin-Resistant Staphylococcus aureus by Long N, Qiu M, Zuo Y, Deng H

“…Finally, the inhibition mechanism of linalool was elucidated through metabolomic analysis and molecular docking.Results: Among the isolated strains, penicillin resistance was found to be the highest, while resistance to daptomycin/quinupristin-dalfopristin, linezolid, vancomycin, tetracycline, telithromycin, and levofloxacin was not observed. …”
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In Vitro and In Silico Analysis of Bergenia ciliata and Mimosa pudica for Inhibition of α-Amylase by Mahesh Bohara, Sajani Ghaju, Kabita Sharma, Surya Kant Kalauni, Karan Khadayat

“…Furthermore, the active phytochemicals from these plants were docked with human pancreatic α-amylase to study their inhibitory activities to this enzyme. …”
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Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molec... by Nikitas Georgiou, Andromachi Tzani, Kyriaki Vavougyiou, Christos Papadopoulos, Nikolaos Eleftheriadis, Primož Šket, Demeter Tzeli, Tuomas Niemi-Aro, Anastasia Detsi, Thomas Mavromoustakos

“…Objectives/Methods: In the current work, we present the re-synthesis of two chalcones, with a focus on their docking studies, NMR analysis, and dynamic simulations. …”
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Alpiniae oxyphyllae Fructus ameliorates renal lipid accumulation in diabetic kidney disease via activating PPARα by Zi-Jie Yan, Lin Zhang, Xin-Yao Han, Yu Kang, Shu-Man Liu, Tian-Peng Ma, Man Xiao, Yi-Qiang Xie

“…Results: Network pharmacological enrichment analysis, molecular docking, and molecular dynamics simulation showed that the active compounds in AOF targeted PPARα and thus transcriptionally regulated ACOX1 and CPT1A. …”
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An In Silico Study of the Interactions of Alkaloids from Cryptolepis sanguinolenta with Plasmodium falciparum Dihydrofolate Reductase and Dihydroorotate Dehydrogenase by Lois Kwane Kyei, Edward Ntim Gasu, Gilbert Boadu Ampomah, Jehoshaphat Oppong Mensah, Lawrence Sheringham Borquaye

“…Therefore, molecular docking and molecular dynamics simulations were used to investigate the interactions and stability of the alkaloids with PfDHFR and PfDHODH. …”
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Development of a broad-spectrum epitope-based vaccine against Streptococcus pneumoniae. by Md Nahian, Muhammad Shahab, Md Rasel Khan, Shopnil Akash, Tanjina Akhtar Banu, Murshed Hasan Sarkar, Barna Goswami, Sanjana Fatema Chowdhury, Mohammad Ariful Islam, Ahmed Abu Rus'd, Shamima Begum, Ahashan Habib, Aftab Ali Shaikh, Jonas Ivan Nobre Oliveira, Shahina Akter

“…The three-dimensional structure of the vaccine candidate was built and validated. Docking analysis of the vaccine candidate by ClusPro demonstrated robust and stable binding interactions between the MEV and toll-like receptor 4 in both humans and animals. …”
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Probing the role of Coniferin and Tetrahydrocurcumin from Traditional Chinese medicine against PSAT1 in early-stage ovarian cancer: An in silico study. by Jia Zhang, Shalesh Gangwar, Nagmi Bano, Shaban Ahmad, Mohammed S Alqahtani, Khalid Raza

“…We next evaluated the binding affinities using molecular docking, which helped to identify Coniferin and Tetrahydrocurcumin compounds as potent inhibitors with the docking score of -8.8 kcal/mol and -8.9 Kcal/mol, respectively, and compared to the native ligand. …”
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Integrated bioinformatic approach of Balur therapy for breast cancer subtypes by Aristyani Sherry, Subagjo Saraswati, Rahayu Tintrim, Sumitro Sutiman B.

“…Gene Ontology, pathway, docking, hub gene, and survival analysis were applied to investigate the detailed mechanism of Balur to breast cancer in each subtype. …”
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Amentoflavone from Selaginella bryopteris leaf extracts modulate MAPK signaling - Molecular modeling study for therapeutic target analysis by Praveen Mallari, Mashooq Ahmad Bhat

“…Interaction networks were built for the corresponding proteins, molecular docking, molecular dynamics, and molecular mechanics. …”
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Structure-guided identification of mitogen-activated protein kinase-1 inhibitors towards anticancer therapeutics. by Md Nayab Sulaimani, Shazia Ahmed, Farah Anjum, Taj Mohammad, Anas Shamsi, Ravins Dohare, Md Imtaiyaz Hassan

“…The screened compounds were prioritized based on their binding affinity, docking scores, and specificity towards the kinase domain of MAPK1 during the molecular docking process. …”
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The Mechanism of Scopolamine’s Effect on Migration Function of Lung Cancer Cells: A Network Pharmacology and Bioinformatics Perspective by Yang Xiao, Mengcong Ma, Qing Gu, Yunfeng Xiao

“…Furthermore, molecular docking experiments demonstrated that scopolamine binds and forms stable complexes with the protein products of all four aforementioned genes. …”
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In silico development of a multi-epitope-based vaccine against Burkholderia cepacia complex using reverse vaccinology by Donya Ghorbani, Donya Ghorbani, Masoumeh Beig, Masoumeh Beig, Narjes Noori Goodarzi, Mohammad Sholeh, Mohammad Sholeh, Behzad Shahbazi, Behzad Shahbazi, Yaser Moghaddam, Farzad Badmasti

“…In addition, molecular docking and MD indicated stable and feasible interactions between MEV and TLRs. …”
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Vitamin C exerts anti-cadmium induced fracture functions/targets: bioinformatic and biostructural findings by Rong Li, Songzuo Yu, Xiao Liang, Yu Li, Keng Po Lai

“…Interestingly, findings of molecular docking analysis indicated that VC exerted effective binding capacity in cadmium-induced fracture. …”
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