Synthesis, DFT Analysis, and Evaluation of Antibacterial and Antioxidant Activities of Sulfathiazole Derivatives Combined with In Silico Molecular Docking and ADMET Predictions by Yoseph Samuel, Ankita Garg, Endale Mulugeta

“…The synthesized compounds were evaluated for their in silico molecular docking analysis using S. aureus gyrase (PDB ID: 2XCT) and human myeloperoxidase (PDB ID: 1DNU) and were found to have minimum binding energy ranging from −7.8 to −10.0 kcal/mol with 2XCT and −7.5 to −9.7 with 1DNU. …”
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Exploring the multi-targeted mechanism of Saikosaponin A in prostate cancer treatment: a network pharmacology and molecular docking approach by Genbao Zhu, Genbao Zhu, Genbao Zhu, Zhiming Jiang, Niuping Zhu, Niuping Zhu, Donghui Wang, Donghui Wang, Tianpeng Guo, Tianpeng Guo, Yiqing Meng, Yiqing Meng, Yi Zhu, Yi Zhu, Kemeng Tan, Mengxue Hu, Heng Tang, Xuannian Wang, Xuannian Wang

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Exploring the inhibitory effect and mechanism of isorhamnetin therapy on oral squamous cell carcinoma based on network pharmacology and molecular docking by YU Fangfang, ZHOU Jingjing, YANG Jie, QU Huijuan, HUI Guangyan

Subjects: “…isorhamnetin|oral squamous cell carcinoma|pi3k/akt signaling pathway|src tyrosine kinase|estrogen receptor-1|network pharmacology|molecular docking|experimental verification <i>in vitro</i>…”
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Design, Synthesis, enzyme inhibitory activity and molecular docking studies of new 1,2,3-triazole linked nucleobases by Aditya Aggarwal, Chanchal Vashisth, Komal Bharti, Neera Raghav, Surender Kumar

“…Interestingly, four compounds, including 5d, 5h, 5k and 5m displayed excellent potent level of enzyme inhibitory activity at 10−7 M concentration. Further, molecular docking analysis revealed that some compounds shown significant binding interactions with target sites. …”
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Screening and Characterizing Tyrosinase Inhibitors from Salvia miltiorrhiza and Carthamus tinctorius by Spectrum-Effect Relationship Analysis and Molecular Docking by Ya-Li Wang, Guang Hu, Qian Zhang, Yu-Xiu Yang, Qiao-Qiao Li, Yuan-Jia Hu, Hua Chen, Feng-Qing Yang

“…Therefore, the developed methods (spectrum-effect relationship analysis and molecular docking) could be used to effectively screen TYR inhibitors in complex mixtures such as natural products.…”
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Exploring the antiviral potential of shikimic acid against Chikungunya virus through network pharmacology, molecular docking, and in vitro experiments by Jialiang Xin, Xingxing Song, Haohong Zheng, Wenjing Li, Yuyang Qin, Wei Wang, Wei Wang, He Zhang, Guangneng Peng

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In Vitro Antibacterial and Antioxidant Activities, Pharmacokinetics, and In Silico Molecular Docking Study of Phytochemicals from the Roots of Ziziphus spina-christi by Hadush Gebrehiwot, Urgessa Ensermu, Aman Dekebo, Milkyas Endale, Tariku Nefo Duke

“…Conversely, the in silico molecular docking studies were attained via a Biovia Discovery Studio Visualizer 2021 in combination with the AutoDock Vina software. …”
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Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies by Belhassan Assia, Salgado Guillermo, Mendoza-Huizar Luis Humberto, Zaki Hanane, Chtita Samir, Lakhlifi Tahar, Bouachrine Mohammed, Gerli Candia Lorena, Cardona Wilson

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Retracted: Molecular Docking and Green Synthesis of Bioinorganic TiO2 Nanoparticles against E.coli and S.aureus by Bioinorganic Chemistry and Applications

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Nano-Azo Ligand and Its Superhydrophobic Complexes: Synthesis, Characterization, DFT, Contact Angle, Molecular Docking, and Antimicrobial Studies by Gehad G. Mohamed, Walaa H. Mahmoud, Ahmed M. Refaat

“…The binding between H2L and its Cd(II) complex with receptors of the crystal structure of S. aureus (PDB ID: 3Q8U), crystal structure of protein phosphatase (PPZ1) of Candida albicans (PDB ID: 5JPE), receptors of breast cancer mutant oxidoreductase (PDB ID: 3HB5), and crystal structure of Escherichia coli (PDB ID: 3T88) was predicted and given in detail using molecular docking.…”
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Identification of Suitable Natural Inhibitor against Influenza A (H1N1) Neuraminidase Protein by Molecular Docking by Maheswata Sahoo, Lingaraja Jena, Surya Narayan Rath, Satish Kumar

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Identification of egg protein-derived peptides as xanthine oxidase inhibitors: virtual hydrolysis, molecular docking, and in vitro activity evaluation by Zhipeng Yu, Yaxin Cao, Ruotong Kan, Huizhuo Ji, Wenzhu Zhao, Sijia Wu, Jingbo Liu, David Shiuan

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Structural design, accuracy analysis, and mechanical calibration of a small two-component docking mechanism for large loads in space by Jule Zhang, Junjie Li, Chong Zhao, Ke Wang, Congmin Lv

Subjects: “…Space docking mechanism…”
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Screening and evaluation of novel DPP-IV inhibitory peptides in goat milk based on molecular docking and molecular dynamics simulation by Kuo Dang, Jing Lan, Yanli Wang, Daodong Pan, Lihui Du, Shikun Suo, Yali Dang, Xinchang Gao

“…This study aimed to screen DPP-IV inhibitor peptides in goat milk after simulated digestion in vitro combined with molecular docking and dynamics simulations. By evaluating the docking energy and active sites, and by analyzing RMSD, RMSF, and Rg values, two novel peptides, GPFPLL and LPYPY, were successfully screened and identified. …”
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Identification of novel saltiness/saltiness enhancing peptides in egg proteins: Molecular docking, action mechanism and in vitro activity validation by Yaxin Cao, Linyuezhi Yan, Di Liu, Qian Zhang, Wenzhu Zhao, Lin Yuan, Yiding Yu, Zhipeng Yu

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NMR, Novel Pharmacological and In Silico Docking Studies of Oxyacanthine and Tetrandrine: Bisbenzylisoquinoline Alkaloids Isolated from Berberis glaucocarpa Roots by Muhammad Alamzeb, Muhammad Omer, Mamoon Ur-Rashid, Muslim Raza, Saqib Ali, Behramand Khan, Asad Ullah

“…The antiurease nature and possible mode of action for compounds 1 and 2 were verified and explained through their molecular docking studies against jack-bean urease enzyme. Half-maximum inhibitory concentration (IC50) was calculated for compounds 1 and 2. …”
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Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies by Hatun A. Alomar, Wafaa M. El Kady, Asmaa A. Mandour, Amany A. Naim, Neveen I. Ghali, Taghreed A. Ibrahim, Noha Fathallah

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Antidiabetic Potential of Senna siamea: α-Glucosidase Inhibition, Postprandial Blood Glucose Reduction, Toxicity Evaluation, and Molecular Docking by Suthinee Sangkanu, Armad Heemman, Sathianpong Phoopha, Thanet Pitakbut, Wandee Udomuksorn, Sukanya Dej-adisai

“…However, histopathology of the liver and kidney indicated an inflammatory response at 500 and 1000 mg/kg BW of the extract, correlating to hematological and biochemical findings. Finally, molecular docking was conducted to evaluate theoretical interactions between three main stilbenes previously found in S. siamea extract and mammalian α-glucosidases (Wistar rat and human). …”
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Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches by Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Bhawani Datt Joshi, Beatriz Pinheiro Bezerra, Alejandro Pedro Ayala

Subjects: “…Molecular docking…”
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Virtual screening and molecular docking of Indonesian phytoconstituents as potential inhibitors of peroxisome proliferator-activated receptor gamma in polycystic ovary syndrome by Tunjungseto Arif, Iffatunnisa Fakhriyah, Pratiwi Intan Winta, Alif Azzam Muhyiddin Afrizal, Ahsan Fadhil, Santoso Budi

“…Through in silico screening and molecular docking, Quercitol exhibited superior binding with the protein target compared to the control ligands and metformin. …”
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