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2020

Docking

Articles 1 - 7 of 7

Full-Text Articles in Life Sciences

Development Of Computational Tools To Target Microrna, Luo Song Dec 2020

Development Of Computational Tools To Target Microrna, Luo Song

Dissertations & Theses (Open Access)

MicroRNAs (a.k.a, miRNAs) play an important role in disease development. However, few of their structures have been determined and structure-based computational methods remain challenging in accurately predicting their interactions with small molecules. To address this issue, my thesis is to develop integrated approaches to screening for novel inhibitors by targeting specific structure motifs in miRNAs. The project starts with implementing a tool to find potential miRNA targets with desired motifs. I combined both sequence information of miRNAs and known RNA structure data from Protein Data Bank (PDB) to predict the miRNA structure and identify the motif to target, then I …

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Capsaicin Is A Negative Allosteric Modulator Of The 5-Ht3 Receptor, Eslam El Nebrisi, Tatiana Prytkova, Dietrich Ernst Lorke, Luke Howarth, Asma Hassan Alzaabi, Keun-Hang Susan Yang, Frank Christopher Howarth, Murat Oz Aug 2020

Capsaicin Is A Negative Allosteric Modulator Of The 5-Ht3 Receptor, Eslam El Nebrisi, Tatiana Prytkova, Dietrich Ernst Lorke, Luke Howarth, Asma Hassan Alzaabi, Keun-Hang Susan Yang, Frank Christopher Howarth, Murat Oz

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

In this study, effects of capsaicin, an active ingredient of the capsicum plant, were investigated on human 5-hydroxytryptamine type 3 (5-HT3) receptors. Capsaicin reversibly inhibited serotonin (5-HT)-induced currents recorded by two-electrode voltage clamp method in Xenopus oocytes. The inhibition was time- and concentration-dependent with an IC50 = 62 μM. The effect of capsaicin was not altered in the presence of capsazepine, and by intracellular BAPTA injections or trans-membrane potential changes. In radio-ligand binding studies, capsaicin did not change the specific binding of the 5-HT3 antagonist [3H]GR65630, indicating that it is a noncompetitive inhibitor of …

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Ionophoric Polyphenols Are Permeable To The Blood Brain Barrier, Interact With Human Serum Albumin And Calf Thymus Dna, And Inhibit Ache Enzymatic Activity, Alberto Martinez, Mai Zahran, Miguel Gomez, Johnny Guevara, Rosemary Pichardo-Bueno, Junaid Asim, Gabriel Ortiz, Yaa Andoh, Sinji Shibutani, Baljit Kaur Aug 2020

Ionophoric Polyphenols Are Permeable To The Blood Brain Barrier, Interact With Human Serum Albumin And Calf Thymus Dna, And Inhibit Ache Enzymatic Activity, Alberto Martinez, Mai Zahran, Miguel Gomez, Johnny Guevara, Rosemary Pichardo-Bueno, Junaid Asim, Gabriel Ortiz, Yaa Andoh, Sinji Shibutani, Baljit Kaur

Publications and Research

Alzheimer’s disease (AD) is the most common form of dementia that affects more than 40 million people around the world. The incidence is expected to rapidly increase due to the lack of any effective treatment. In previous work we synthesized a family of five ionophoric polyphenols (compounds 1–5) that targeted important aspects related to AD, such as the toxic aggregation of amyloid-β peptides, the production of reactive oxygen species, or the excessive presence of Cu2+ ions. Here, in order to gain insights into their potential therapeutic value, we have tested the ability of compounds 1– …

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Docking Study Of Selected Citrus Flavonoids Towards Exploring The Potential Anti Estrogen Activity, Indira M., Krupanidhi S, Venkateswarulu T.C., Md. Nazneen Bobby, Keerthi P, Satya Kavya P, Amaze M, Abraham Peele K Jun 2020

Docking Study Of Selected Citrus Flavonoids Towards Exploring The Potential Anti Estrogen Activity, Indira M., Krupanidhi S, Venkateswarulu T.C., Md. Nazneen Bobby, Keerthi P, Satya Kavya P, Amaze M, Abraham Peele K

Karbala International Journal of Modern Science

Breast cancer is one of the serious health issues for the women and it has been characterized with uncontrolled growth of cells in the breast tissue. An elevated level of expression of estrogen promotes survival to breast cancerous cells. The present study is focused on phytochemicals, to screen the inhibition of estrogen receptor activity. The selected phytochemicals’ are citrus flavonoids having anti-cancer, anti-oxidative, anti-proliferative, anti-angiogenic, anti-estrogenic and anti-inflammatory activities. The crystal structure of human estrogen receptor with PDB ID: 2IOG are retrieved from protein data bank (PDB) and citrus flavanoids from Pub Chem database. The drug behavior was studied using …

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Interaction Of Certain Monoterpenoid Hydrocarbons With The Receptor Binding Domain Of 2019 Novel Coronavirus (2019-Ncov), Transmembrane Serine Protease 2 (Tmprss2), Cathepsin B, And Cathepsin L (Catb/L) And Their Pharmacokinetic Properties, Erman Sali̇h İsti̇fli̇, Arzuhan Şihoğlu Tepe, Cengi̇z Sarikürkcü, Bektaş Tepe Jan 2020

Interaction Of Certain Monoterpenoid Hydrocarbons With The Receptor Binding Domain Of 2019 Novel Coronavirus (2019-Ncov), Transmembrane Serine Protease 2 (Tmprss2), Cathepsin B, And Cathepsin L (Catb/L) And Their Pharmacokinetic Properties, Erman Sali̇h İsti̇fli̇, Arzuhan Şihoğlu Tepe, Cengi̇z Sarikürkcü, Bektaş Tepe

Turkish Journal of Biology

As of June 2020, the coronavirus disease 19 (COVID-19) caused by the 2019 new type coronavirus (2019-nCoV) infected more than 7,000,000 people worldwide and caused the death of more than 400,000 people. The aim of this study was to investigate the molecular interactions between monoterpenoids and spike protein of 2019-nCoV together with the cellular proteases [transmembrane serine protease 2 (TMPRSS2), cathepsin B (CatB), and cathepsin L (CatL)]. As a result of the relative binding capacity index (RBCI) analysis, carvone was found to be the most effective molecule against all targets when binding energy and predicted (theoretical) IC50 data were evaluated …

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Measuring The Potential Antioxidant Activity Of Methyl Gallate: Molecular Docking Study, Sutomo S, Mohammad Rizki Fadhil Pratama Jan 2020

Measuring The Potential Antioxidant Activity Of Methyl Gallate: Molecular Docking Study, Sutomo S, Mohammad Rizki Fadhil Pratama

The Thai Journal of Pharmaceutical Sciences

Objectives: This study aims to obtain predictions of the interactions that occur between methyl gallate and various antioxidant receptors while comparing it with gallic acid as its parent compound. Materials and Methods: The protein crystal structures of.

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Benzimidazole Containing Acetamide Derivatives Attenuate Neuroinflammation And Oxidative Stress In Ethanol-Induced Neurodegeneration, Muhammad Imran, Lina Tariq Al Kury, Humaira Nadeem, Fawad Ali Shah, Muzaffar Abbas, Shagufta Naz, Arif Ullah Khan, Shupeng Li Jan 2020

Benzimidazole Containing Acetamide Derivatives Attenuate Neuroinflammation And Oxidative Stress In Ethanol-Induced Neurodegeneration, Muhammad Imran, Lina Tariq Al Kury, Humaira Nadeem, Fawad Ali Shah, Muzaffar Abbas, Shagufta Naz, Arif Ullah Khan, Shupeng Li

All Works

© 2020 by the authors. Licensee MDPI, Basel, Switzerland. Oxidative stress-induced neuroinflammation is the prominent feature of neurodegenerative disorders, and is characterized by a gradual decline of structure and function of neurons. Many biochemical events emerge thanks to the result of this neurodegeneration, and ultimately provoke neuroinflammation, activation of microglia, and oxidative stress, leading to neuronal death. This cascade not only explains the complexity of events taking place across different stages, but also depicts the need for more effective therapeutic agents. The present study was designed to investigate the neuroprotective effects of newly synthesized benzimidazole containing acetamide derivatives, 3a (2-(4-methoxyanilino)-N-[1-(4-methylbenzene-1-sulfonyl)-1H-benzimidazol-2-yl] …

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