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Universal Aspects Of Barrier Crossing Under Bias, Sudeep Adhikari, Kevin S. D. Beach

Faculty and Student Publications

The thermal activation process by which a system passes from one local energy minimum to another is a recurring motif in physics, chemistry, and biology. For instance, biopolymer chains are typically modeled in terms of energy landscapes, with folded and unfolded conformations represented by two distinct wells separated by a barrier. The rate of transfer between wells depends primarily on the height of the barrier, but it also depends on the details of the shape of the landscape along the trajectory. We consider the case of bias due to an external force, analogous to the pulling force applied in optical …

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Phytochemical Investigation Of Egyptian Spinach Leaves, A Potential Source For Antileukemic Metabolites: In Vitro And In Silico Study, Shimaa M. Abdelgawad, Mona H. Hetta, Mohamed A. Ibrahim, Premalatha Balachandran

Faculty and Student Publications

Spinacia oleracea L., Amaranthaceae, leaves cultivated in Egypt demonstrated a potential antileukemic activity against the chronic myeloid leukemia, K562 cell line. Thus, the aim of this study is to carry out a phytochemical investigation of S. oleracea leaves as well as the isolation of its antileukemic phytoconstituents. Phytochemical investigation of S. oleracea leaves resulted in the isolation of seventeen known compounds. The biological study revealed that compounds hexaprenol, phytol, and 18-[(1-oxohexadecyl) oxy]-9-octadecenoic acid exhibited a remarkable antiproliferative activity against K562 cells in vitro. A mechanistic in silico study showed that hexaprenol, phytol, and 18-[(1-oxohexadecyl) oxy]-9-octadecenoic acid exhibited a strong binding …

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Sequentialdynamics Of Stearoyl-Coa Desaturase-1(Scd1)/Ligand Binding And Unbinding Mechanism: A Computational Study, Anna B. Petroff, Rebecca L. Weir, Charles R. Yates, Joseph D. Ng

Faculty and Student Publications

Stearoyl-CoA desaturase-1 (SCD1 or delta-9 desaturase, D9D) is a key metabolic protein that modulates cellular inflammation and stress, but overactivity of SCD1 is associated with diseases, including cancer and metabolic syndrome. This transmembrane endoplasmic reticulum protein converts saturated fatty acids into monounsaturated fatty acids, primarily stearoyl-CoA into oleoyl- CoA, which are critical products for energy metabolism and membrane composition. The present computational molecular dynamics study characterizes the molecular dynamics of SCD1 with substrate, product, and as an apoprotein. The modeling of SCD1:fatty acid interactions suggests that: (1) SCD1:CoA moiety interactions open the substrate-binding tunnel, (2) SCD1 stabilizes a substrate conformation …

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Optimization Rules For Sars-Cov-2 MPro Antivirals: Ensemble Docking And Exploration Of The Coronavirus Protease Active Site, Shana V. Stoddard, Serena D. Stoddard, Benjamin K. Oelkers, Kennedi Fitts, Kellen Whalum, Kaylah Whalum, Alexander D. Hemphill, Jithin Manikonda, Linda Michelle Martinez, Elizabeth G. Riley, Caroline M. Roof, Nowreen Sarwar, Doni M. Thomas, Emily Ulmer, Felissa E. Wallace, Pankaj Pandey, Sudeshna Roy

Faculty and Student Publications

© 2020 by the authors. Coronaviruses are viral infections that have a significant ability to impact human health. Coronaviruses have produced two pandemics and one epidemic in the last two decades. The current pandemic has created a worldwide catastrophe threatening the lives of over 15 million as of July 2020. Current research efforts have been focused on producing a vaccine or repurposing current drug compounds to develop a therapeutic. There is, however, a need to study the active site preferences of relevant targets, such as the SARS-CoV-2 main protease (SARS-CoV-2 Mpro), to determine ways to optimize these drug compounds. The …

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Schinus Molle: Anatomy Of Leaves And Stems, Chemical Composition And Insecticidal Activities Of Volatile Oil Against Bed Bug (Cimex Lectularius), Camila D. Machado, Vijayasankar Raman, Junaid U. Rehman, Beatriz H.L.N.S. Maia, Emanuelle K. Meneghetti, Valter P. Almeida, Rosi Z. Silva, Paulo V. Farago, Ikhlas A. Khan, Jane M. Budel

Faculty and Student Publications

© 2019 by the authors The investigation of the constituents that were isolated from Turnera diffusa (damiana) for their inhibitory activities against recombinant human monoamine oxidases (MAO-A and MAO-B) in vitro identified acacetin 7-methyl ether as a potent selective inhibitor of MAO-B (IC50 = 198 nM). Acacetin 7-methyl ether (also known as 5-hydroxy-40, 7-dimethoxyflavone) is a naturally occurring flavone that is present in many plants and vegetables. Acacetin 7-methyl ether was four-fold less potent as an inhibitor of MAO-B when compared to acacetin (IC50 = 50 nM). However, acacetin 7-methyl ether was >500-fold selective against MAO-B over MAO-A as compared …

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Universal Aspects Of Barrier Crossing Under Bias, Sudeep Adhikari, Kevin S. D. Beach

Faculty and Student Publications

Phytochemical Investigation Of Egyptian Spinach Leaves, A Potential Source For Antileukemic Metabolites: In Vitro And In Silico Study, Shimaa M. Abdelgawad, Mona H. Hetta, Mohamed A. Ibrahim, Premalatha Balachandran

Faculty and Student Publications

Sequentialdynamics Of Stearoyl-Coa Desaturase-1(Scd1)/Ligand Binding And Unbinding Mechanism: A Computational Study, Anna B. Petroff, Rebecca L. Weir, Charles R. Yates, Joseph D. Ng

Faculty and Student Publications

Faculty and Student Publications

Faculty and Student Publications