Identification of potential corticosteroid binding sites on the SARS CoV-2 main protease Mpro — in silico docking study by Н. В. Хміль, А. В. Шестопалова, В. Г. Колесніков, А. О. Боєчко-Немовча

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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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Investigation of alpha-glucosidase inhibition activity of Artabotrys sumatranus leaf extract using metabolomics, machine learning and molecular docking analysis. by Dela Rosa, Berna Elya, Muhammad Hanafi, Alfi Khatib, Eka Budiarto, Syamsu Nur, Muhammad Imam Surya

“…The activities of norisocorydine, apigenin-7-O-galactopyranoside, and lirioferine as α-glucosidase inhibitors have not yet reported before. Molecular docking simulation, both to 3A4A (α-glucosidase enzyme from Saccharomyces cerevisiae, usually used in bioassay test) and 3TOP (a part of α-glucosidase enzyme in human gut) showed strong to very strong binding of the identified predicted active compounds to both receptors, with exception of neomangiferin which only showed strong binding to 3TOP receptor. …”
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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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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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In Silico, Molecular Docking and In Vitro angiotensin-converting enzyme-inhibitory activity of PGYALQR peptide derived from fish waste hydrolysate by Phakeenuya Vanarat, Wonganu Benjamaporn

“…This study aims to predict the conformation and orientation of the PGYALQR peptide into the binding site of ACE. Molecular docking analysis using AutoDock Vina was performed to elucidate the mechanisms underlying the ACE-inhibitory activity of the PGYALQR peptide. …”
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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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