Binding Mode Investigation of Polyphenols from Scrophularia Targeting Human Aldose Reductase Using Molecular Docking and Molecular Dynamics Simulations by Abinaya Manivannan, Prabhakaran Soundararajan, Yoo Gyeong Park, Sugunadevi Sakkiah, Byoung Ryong Jeong

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Synthesis, Biological Properties, In Silico ADME, Molecular Docking Studies, and FMO Analysis of Chalcone Derivatives as Promising Antioxidant and Antimicrobial Agents by Rashedul Ahsan, Sumi Paul, Mohammad Sayed Alam, A. F. M. Motiur Rahman

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Mechanism of salvianolic phenolic acids and hawthorn triterpenic acids combination in intervening atherosclerosis: network pharmacology, molecular docking, and experimental validation by Qu Zhai, Shixi Shang, Zihan Zhang, Lihua Sun, Ying Huang, Shuyi Feng, Qian Wu, Haifeng Cui, Xiaolu Shi

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Evaluation of acute plant toxicity, antioxidant activity, molecular docking and bioactive compounds of lemongrass oil isolated from Omani cultivar by Haneen Al Weshahi, Mohammad Sohail Akhtar, Salem Said Al Tobi, Amzad Hossain, Shah Alam Khan, Alia Bushra Akhtar, Sadri Abdullah Said

“…Furthermore, molecular docking studies confirmed that beta citral is the monoterpene compound responsible for antioxidant and cytotoxic activity.…”
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Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method by Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi

“…To assess the biological performance of cirsilineol, molecular docking was performed with protein codes 1E3G and 1GS4, which showed inhibition action with binding affinity −7.7 and −7.8 kcal/mol, respectively. …”
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Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method by Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi

“…To assess the biological performance of cirsilineol, molecular docking was performed with protein codes 1E3G and 1GS4, which showed inhibition action with binding affinity −7.7 and −7.8 kcal/mol, respectively. …”
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Orientin Reduces the Effects of Repeated Procedural Neonatal Pain in Adulthood: Network Pharmacology Analysis, Molecular Docking Analysis, and Experimental Validation by Dong-Dong Guo, Hai-Yan Huang, Hai-E. Liu, Kun Liu, Xing-Jing Luo

“…The aim of this study was to systematically explore the effect of orientin on repeated procedural neonatal pain using network pharmacology, molecular docking analysis, and experimental validation. Methods. …”
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Docking to Explicate Interface between Plant-Originated Inhibitors and E6 Oncogenic Protein of Highly Threatening Human Papillomavirus 18 by Satish Kumar, Lingaraja Jena, Maheswata Sahoo, Mrunmayi Kakde, Sangeeta Daf, Ashok K. Varma

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Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis by Ganesh Sharma, Neeraj Kumar, Chandra Shekhar Sharma, Taha Alqahtani, Yewulsew Kebede Tiruneh, Sharifa Sultana, Gabriel Vinícius Rolim Silva, Gabriela de Lima Menezes, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira

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Antifungal, Insecticidal, and Repellent Activities of Rosmarinus officinalis Essential Oil and Molecular Docking of Its Constituents against Acetylcholinesterase and β-Tubulin by Ghizlane Houzi, Youness El abdali, Ghada Beniaich, Mohamed Chebaibi, Mohamed Taibi, Amine Elbouzidi, Samiha Kaioua, Abdeslam Asehraou, Mohamed Addi, Khalid Chaabane, Rachid Flouchi, Aimad Allali, Soad Khal-Layoun

“…Repellent capacity and toxicity were evaluated through inhalation and contact tests on Callosobruchus maculatus. Molecular docking techniques were utilized to test the insecticidal and antifungal activities of rosemary EO. …”
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Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches by P. Srinivasan, P. Chella Perumal, A. Sudha

“…Two lead compounds (Binding database ID: 15666, 18602) were retrieved through structure-based virtual screening and induced fit docking approaches as novel Nek6 inhibitors. Hence, we concluded that the potential compounds may act as new leads for Nek6 inhibitors designing.…”
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Exploring the Underlying Mechanism of Weiling Decoction Alleviates Cold-Dampness Diarrhea Based on Network Pharmacology, Transcriptomics, Molecular Docking and Experimental Validation by Yannan Zhang, Shuai Zhang, Yimeng Fan, Sijuan Huang, Shimin Wang, Zhihui Hao, Jianzhong Shen

“…Additionally, WLD influenced key genes in immune-related pathways. Molecular docking revealed strong binding affinities between the main components of WLD and key targets within these pathways. …”
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Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule by Ümit Yıldıko, Veysel Tahiroğlu, Mehmet Bağlan, Kenan Gören

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In-depth study of the nutritional composition, phytochemicals, antioxidant activity, molecular docking interactions, and toxicological evaluation of Abies marocana Trab. woody biomass by Malak Zirari, Marouane Aouji, Wissal Baghdad, Mohammed Er-rajy, Hamada Imtara, Feras Abujaber, Otmane Elharrati, Omar M. Noman, Mahmoud Tarayrah, Driss Hmouni, Nouredine El Mejdoub

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In vitro and molecular docking evaluation of black sesame seeds' anti-prostate cancer and antioxidant activity processed by nine steaming nine drying by Glennielyn D. Magdamit, Cheng-Yang Hsieh, Mon-Juan Lee, Kathlia A. De Castro-Cruz, Samantha Franchette B. Austria, Beatrice D. Sipat, Steven Kuan-Hua Huang, Po-Wei Tsai

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Acefylline Derivatives as a New Class of Anticancer Agents: Synthesis, Molecular Docking, and Anticancer, Hemolytic, and Thrombolytic Activities of Acefylline-Triazole Hybrids by Irum Shahzadi, Ameer Fawad Zahoor, Bushra Parveen, Azhar Rasul, Zohaib Raza, Sajjad Ahmad, Ali Irfan, Gamal A. El-Hiti

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Molecular docking and molecular dynamics simulation studies of inhibitor candidates against Anopheles gambiae 3-hydroxykynurenine transaminase and implications on vector control by Eunice O. Adedeji, Olubanke O. Ogunlana, Gbolahan O. Oduselu, Rainer Koenig, Ezekiel Adebiyi, Opeyemi S. Soremekun, Segun Fatumo

“…This study aims to identify more suited potential inhibitors of Anopheles gambiae 3HKT (Ag3HKT) through molecular docking and molecular dynamics simulation. A total of 958 compounds were docked against Anopheles gambiae 3HKT (PDB ID: 2CH2) using Autodock vina and Autodock4. …”
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The Molecular Mechanism of FABP4 Inhibition Effects of GAS and 4-HBA in Gastrodia elata Blume Was Discussed Based on NMR and Molecular Docking by Yuyu Yang, Shihan Liu, Wenfang Jin, Zengyi Qu, Baolei Fan

“…Finally, according to the spectral information of STD-NMR and molecular docking technology, the interaction between ligands and protein was studied. …”
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Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular docking by Mst. Sadia Afroz Shoily, Md. Ekramul Islam, Nur Mohammad Rasel, Shahnaz Parvin, Jaytirmoy Barmon, Aqibul Hasan Aqib, Debendra Nath Roy, Mst. Shahnaj Parvin

Subjects: “…Molecular docking…”
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QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE by Ibrahim Tijjani Ibrahim, Adamu Uzairu, Balarabe Sagagi

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