Evaluation of hesperidin as a potential larvicide against Culex pipiens with computational prediction of its mode of action via molecular docking by Abdullah Haikal, Mahmoud Kamal, Eslam M. Hosni, Yhiya Amen

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Evaluation of Biophysical Interaction between Newly Synthesized Pyrazoline Pyridazine Derivative and Bovine Serum Albumin by Spectroscopic and Molecular Docking Studies by Abdulrahman A. Al-Mehizia, Ahmed H. Bakheit, Seema Zargar, Mashooq A. Bhat, Majid Mohammed Asmari, Tanveer A. Wani

“…Various spectroscopic techniques along with molecular docking analysis were utilized to understand the mechanism of interaction. …”
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Identification and Validation of B‑Cell Epitopes on the VP1 Protein of Parvovirus B19 through Molecular Docking and Dynamics Simulation by Reuben Kuruvilla Thomas, Ambritha Balasundaram, Gracy Fathima, Sathish Sankar, Dicky John Davis G, Mageshbabu Ramamoorthy, Nithiyanandan Saravanan, Swati Kumari, Sudhabharathi Reju, Ramya Barani, Sribal Selvarajan, Krishnasamy Kaveri, John Fletcher, Jason T. Blackard, George Priya Doss C, Padma Srikanth

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Structure-activity relationship and in silico docking analysis of dicarboximide fungicides on 17β-hydroxysteroid dehydrogenase 1 of human, rat, and pig by Huiqian Chen, Sailing Chen, Yunbing Tang, Yingfen Ying, Shaowei Wang, Yang Zhu, Yiyan Wang, Ren-shan Ge, Ping Duan

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Prediction of drug-drug plasma protein binding interactions of resveratrol in combination with celecoxib and leflunomide by molecular docking combined with an ultrafiltration technique by Zhou Peng, Hua Fang

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Exploring Substituted Tetrazoloquinazoline: Biological Activities, Molecular Docking Analysis, and Anti-Breast Cancer MCF7/HER2 Effects by Neni Frimayanti, Ihsan Ikhtiarudin, Rahma Dona, Rahul Oktarizal, Aprilia Cindy Nurfatimah

“…This research aims to synthesize substituted tetrazoloquinazoline and evaluate its potential as an anticancer agent using molecular docking studies with the Molecular Operating Environment (MOE) software. …”
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Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology by James H. Zothantluanga, Dipak Chetia, Yasangam Umbon, T. C. Lalhriatpuii, Dhritiman Roy, Nidahun Lamare, Salem Lalvenhimi

Subjects: “…Ilex umbellulata extracts; Antimalarial activity of quercetin; Pharmacognostic screening; HPTLC standardization; Molecular docking and dynamic simulation; Network pharmacology…”
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Biosynthesis and activity of Zn-MnO nanocomposite in vitro with molecular docking studies against multidrug resistance bacteria and inflammatory activators by Samy Selim, Tarek M. Abdelghany, Mohammed S. Almuhayawi, Mohammed K. Nagshabandi, Muyassar K. Tarabulsi, Mohammed Yagoub Mohammed Elamir, Asmaa A. Alharbi, Soad K. Al Jaouni

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Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agents by Anjar Hermadi Saputro, Riri Fauziyya, Sarmoko, Iwan Syahjoko Saputra

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Exploration of Potent Human α-Glucosidase Inhibitors Using In Silico Approaches: Molecular Docking, DFT, Molecular Dynamics Simulations, and MMPBSA by Jyoti Bashyal, Bimal Kumar Raut, Siddha Raj Upadhyaya, Kabita Sharma, Niranjan Parajuli

“…We studied a library of 80 secondary metabolites ascribed to their antidiabetic properties and screened the most potent inhibitors using a comprehensive in silico approach, including molecular docking, DFT study, MD simulation, PCA, MMPBSA calculation, and pharmacokinetic analysis. …”
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Synthesis and Evaluation of Cytotoxicity and Molecular Docking of New Symmetrical Macroacyclic Schiff Base Ligands and Their Ni(II) and Zn(II) Complexes by Hassan Keypour, Mohammad Taher Rezaei, Saadat Hajari, Mahdi Jamshidi, Seyed Hamed Moazzami Farida

“…Furthermore, molecular docking was performed to assess the biological activity of the complexes, and it was observed that Zn-complexes exhibited the highest inhibition effect against cytotoxic receptors.…”
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Synthesis, Molecular Docking Studies, and Antifungal Activity Evaluation of New Benzimidazole-Triazoles as Potential Lanosterol 14α-Demethylase Inhibitors by Nafiz Öncü Can, Ulviye Acar Çevik, Begüm Nurpelin Sağlık, Serkan Levent, Büşra Korkut, Yusuf Özkay, Zafer Asım Kaplancıklı, Ali Savaş Koparal

“…Both compounds caused a significant decrease in the ergosterol level. The molecular docking studies were performed to investigate the interaction modes between the compounds and active site of lanosterol 14-α-demethylase (CYP51), which is as a target enzyme for anticandidal azoles. …”
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Identification of potential COVID-19 main protease inhibitors using structure-based pharmacophore approach, molecular docking and repurposing studies by Daoud Safa, Alabed Shada J., Dahabiyeh Lina A.

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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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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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