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InstaDock: A single-click graphical user interface for molecular docking-based virtual high-throughput screening
Mohammad, Taj, Mathur, Yash, Hassan, Md Imtaiyaz
Published in Briefings in bioinformatics (01.07.2021)
Published in Briefings in bioinformatics (01.07.2021)
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In Silico Study: DFT/ TDDFT/Admet and Molecular Docking, of Some Phytochemical Components of Plants Widely Used for the Treatment of COVID‐19
Zeroual, Samira, Bouchekioua, Saad, Menacer, Rafik, Hoffmann, Guillaume, Chermette, Henry
Published in International journal of quantum chemistry (01.04.2025)
Published in International journal of quantum chemistry (01.04.2025)
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Exploration of Specific Fluoroquinolone Interaction with SARS-CoV-2 Main Protease (Mpro) to Battle COVID-19: DFT, Molecular Docking, ADME and Cardiotoxicity Studies
Khan, Muhammad Asim, Mutahir, Sadaf, Tariq, Muhammad Atif, Almehizia, Abdulrahman A.
Published in Molecules (Basel, Switzerland) (01.10.2024)
Published in Molecules (Basel, Switzerland) (01.10.2024)
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Research of Peganum harmala: Phytochemical Content, Mineral Profile, Antioxidant, Antidiabetic, Anticholinergic Properties, and Molecular Docking
İzol, Ebubekir, Turhan, Münire, Yapıcı, İsmail, Necip, Adem, Abdullah Yılmaz, Mustafa, Zengin, Gökhan
Published in Chemistry & biodiversity (01.07.2025)
Published in Chemistry & biodiversity (01.07.2025)
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In-vitro molecular docking analysis of microalgae extracted phycocyanin as an anti-diabetic candidate
Siti Halimatul Munawaroh, Heli, Gumilar, Gun Gun, Nurjanah, Fina, Yuliani, Galuh, Aisyah, Siti, Kurnia, Dewi, Wulandari, Asri Peni, Kurniawan, Isman, Ningrum, Andriati, Koyande, Apurav Krishna, Show, Pau-Loke
Published in Biochemical engineering journal (15.09.2020)
Published in Biochemical engineering journal (15.09.2020)
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Synthesis, single crystal X-ray, DFT, Hirshfeld surface and molecular docking studies of 9-(2,4-dichlorophenyl)-4a-hydroxy-tetramethyl-octahydro-1H-xanthene-1,8(2H)-dione
Fatima, Aysha, Khanum, Ghazala, Sharma, Arun, Siddiqui, Nazia, Muthu, S., Butcher, R.J., Srivastava, Sanjay Kumar, Javed, Saleem
Published in Journal of molecular structure (15.11.2022)
Published in Journal of molecular structure (15.11.2022)
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Bioimaging of thiazolidine-4-one-based new probes, fluorimetric detection of Cu2+ “on-off” sensor property, DFT calculation, molecular docking studies, and multiple real samples application
Karakiliç, Emel, Başçeken, Sinan, Eskiler, Gamze Güney, Uzuner, Uğur, Baran, Arif
Published in Food chemistry (15.01.2025)
Published in Food chemistry (15.01.2025)
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Molecular Docking Approach for Biological Interaction of Green Synthesized Nanoparticles
Kar, Pallab, Oriola, Ayodeji O., Oyedeji, Adebola O.
Published in Molecules (Basel, Switzerland) (21.05.2024)
Published in Molecules (Basel, Switzerland) (21.05.2024)
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Anti-Butterfly Effect in Ribavirin Studied by Combined Experiment (PXRD/1H-14N NQR Cross-Relaxation Spectroscopy), Quantum Chemical Calculations, Molecular Docking, Molecular Dynamics Simulations, and Novel Structure-Binding Strength and Quadrupolar Indices
Latosińska, Jolanta Natalia, Latosińska, Magdalena, Seliger, Janez, Žagar, Veselko, Apih, Tomaž
Published in Molecules (Basel, Switzerland) (27.02.2025)
Published in Molecules (Basel, Switzerland) (27.02.2025)
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Laser irradiated phenothiazines: New potential treatment for COVID-19 explored by molecular docking
Udrea, Ana-Maria, Avram, Speranta, Nistorescu, Simona, Pascu, Mihail-Lucian, Romanitan, Mihaela Oana
Published in Journal of photochemistry and photobiology. B, Biology (01.10.2020)
Published in Journal of photochemistry and photobiology. B, Biology (01.10.2020)
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Computational Molecular Docking Analysis of Linalool Enantiomers Interaction With Mitogen‐Activated Protein Kinase 1 (MAPK1): Insights Into Potential Binding Mechanisms and Affinity
Oulad Ali, Halima, Belboukhari, Nasser, Sekkoum, Khaled, Belboukhari, Mebarka, Seddiki, Lamia Salima
Published in Chirality (New York, N.Y.) (01.03.2025)
Published in Chirality (New York, N.Y.) (01.03.2025)
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Combination of Diosmetin With Chrysin Against Hepatocellular Carcinoma Through Inhibiting PI3K/AKT/mTOR/NF‐кB Signaling Pathway: TCGA Analysis, Molecular Docking, Molecular Dynamics, In Vitro Experiment
Yu, Xiang, Zhang, Di, Hu, Chengming, Yu, Zejun, Li, Yang, Fang, Cheng, Qiu, Yinsheng, Mei, Zhinan, Xu, Lingyun
Published in Chemical biology & drug design (01.10.2024)
Published in Chemical biology & drug design (01.10.2024)
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Phytochemicals from Selective Plants Have Promising Potential against SARS-CoV-2: Investigation and Corroboration through Molecular Docking, MD Simulations, and Quantum Computations
Hussain, Waqar, Yasmin, Farkhanda, Majeed, Arshia, Kousar, Kafila, Rasool, Nouman
Published in BioMed research international (2020)
Published in BioMed research international (2020)
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Electrochemical investigation, DNA binding, DFT, and molecular docking analysis of phenolic acids isolated from Macrotyloma uniflorum
Sudha, S., Mohanasundaram, Palanivelmurugan, Kumar, Annamalai Senthil, Mary Saral, A.
Published in Journal of molecular structure (05.01.2025)
Published in Journal of molecular structure (05.01.2025)
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3D‐QSAR, molecular docking, and ONIOM studies on the structure–activity relationships and action mechanism of nitrogen‐containing bisphosphonates
Liu, Qing‐Zhu, Wang, Shan‐Shan, Li, Xi, Zhao, Xue‐Yu, Li, Ke, Lv, Gao‐Chao, Qiu, Ling, Lin, Jian‐Guo
Published in Chemical biology & drug design (01.03.2018)
Published in Chemical biology & drug design (01.03.2018)
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