Search Results - "Kombo, David C."

Predictions of Colloidal Molecular Aggregation Using AI/ML Models by Kombo, David C., Stepp, J. David, Lim, Sungtaek, Elshorst, Bettina, Li, Yi, Cato, Laura, Shomali, Maysoun, Fink, David, LaMarche, Matthew J.

“…To facilitate the triage of hits from small molecule screens, we have used various AI/ML techniques and experimentally observed data sets to build models aimed…”
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Comparison of acetylcholine receptor interactions of the marine toxins, 13-desmethylspirolide C and gymnodimine by Hauser, Terry A., Hepler, Christopher D., Kombo, David C., Grinevich, Vladimir P., Kiser, Melanie N., Hooker, Dawn N., Zhang, Jiahui, Mountfort, Douglas, Selwood, Andrew, Akireddy, S. Rao, Letchworth, Sharon R., Yohannes, Daniel

“…The interaction of 13-desmethylspirolide C (SPX-desMe-C) and gymnodimine with several nicotinic and muscarinic acetylcholine receptors was investigated…”
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Application of artificial intelligence and machine learning techniques to the analysis of dynamic protein sequences by Kombo, David C., LaMarche, Matthew J., Konkankit, Chilaluck C., Rackovsky, S.

“…We apply methods of Artificial Intelligence and Machine Learning to protein dynamic bioinformatics. We rewrite the sequences of a large protein data set,…”
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Comparative Study on the Use of Docking and Bayesian Categorization To Predict Ligand Binding to Nicotinic Acetylcholine Receptors (nAChRs) Subtypes by Kombo, David C, Bencherif, Merouane

“…We have carried out a comparative study between docking into homology models and Bayesian categorization, as applied to virtual screening of nicotinic ligands…”
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3D Molecular Descriptors Important for Clinical Success by Kombo, David C, Tallapragada, Kartik, Jain, Rachit, Chewning, Joseph, Mazurov, Anatoly A, Speake, Jason D, Hauser, Terry A, Toler, Steve

“…The pharmacokinetic and safety profiles of clinical drug candidates are greatly influenced by their requisite physicochemical properties. In particular, it has…”
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Discovery of (2S,3R)‑N‑[2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzo[b]furan-2-carboxamide (TC-5619), a Selective α7 Nicotinic Acetylcholine Receptor Agonist, for the Treatment of Cognitive Disorders by Mazurov, Anatoly A, Kombo, David C, Hauser, Terry A, Miao, Lan, Dull, Gary, Genus, John F, Fedorov, Nikolai B, Benson, Lisa, Sidach, Serguei, Xiao, Yunde, Hammond, Philip S, James, John W, Miller, Craig H, Yohannes, Daniel

“…(2S,3R)-N-[2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzo[b]furan-2-carboxamide (7a, TC-5619), a novel selective agonist of the α7 neuronal nicotinic…”
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Computational studies of novel carbonyl-containing diazabicyclic ligands interacting with α4β2 nicotinic acetylcholine receptor (nAChR) reveal alternative binding modes by Kombo, David C., Mazurov, Anatoly A., Strachan, Jon-Paul, Bencherif, Merouane

“…We have carried out computational studies on interactions of diazabicyclic amide analogs with α4β2 nAChR using homology modeling, docking and pharmacophore…”
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QM-polarized ligand docking accurately predicts the trend in binding affinity of a series of arylmethylene quinuclidine-like derivatives at the α4β2 and α3β4 nicotinic acetylcholine receptors (nAChRs) by Kombo, David C., Grinevich, Vladimir P., Hauser, Terry A., Sidach, Serguei, Bencherif, Merouane

“…Compounds containing a quinuclidine scaffold are promising drug candidates for pharmacological management of the central nervous system (CNS) pathologies…”
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Identification and pharmacological characterization of 3,6-diazabicyclo[3.1.1]heptane-3-carboxamides as novel ligands for the α4β2 and α6/α3β2β3 nicotinic acetylcholine receptors (nAChRs) by Strachan, Jon-Paul, Kombo, David C., Mazurov, Anatoly, Heemstra, Ronald, Bhatti, Balwinder S., Akireddy, Rao, Murthy, Srinivasa, Miao, Lan, Jett, John E., Speake, Jason, Bencherif, Merouane

“…We have synthesized a novel series of compounds, 3,6-diazabicyclo[3.1.1]heptane-3-carboxamides, targeting both the α4β2 and α6/α3β2β3 nAChRs. Members of the…”
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Novel nicotinic acetylcholine receptor agonists containing carbonyl moiety as a hydrogen bond acceptor by Mazurov, Anatoly A., Kombo, David C., Akireddy, Srinivasa, Murthy, Srinivasa, Hauser, Terry A., Jordan, Kristen G., Gatto, Gregory J., Yohannes, Daniel

“…A novel series of α4β2 nAChR agonists lacking common pyridine or its bioisosteric heterocycle have been disclosed. Essential pharmacophoric elements of the…”
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Discovery of novel alpha 7 nicotinic acetylcholine receptor ligands via pharmacophoric and docking studies of benzylidene anabaseine analogs by Kombo, David C, Mazurov, Anatoly A, Chewning, Joseph, Hammond, Philip S, Tallapragada, Kartik, Hauser, Terry A, Speake, Jason, Yohannes, Daniel, Caldwell, William S

“…Based on pharmacophore elucidation and docking studies on interactions of benzylidene anabaseine analogs with AChBPs and alpha 7 nAChR, novel spirodiazepine…”
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Discovery of novel α7 nicotinic acetylcholine receptor ligands via pharmacophoric and docking studies of benzylidene anabaseine analogs by Kombo, David C., Mazurov, Anatoly A., Chewning, Joseph, Hammond, Philip S., Tallapragada, Kartik, Hauser, Terry A., Speake, Jason, Yohannes, Daniel, Caldwell, William S.

“…Based on pharmacophore elucidation and docking studies on interactions of benzylidene anabaseine analogs with AChBPs and α7 nAChR, novel spirodiazepine and…”
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Docking studies of benzylidene anabaseine interactions with α7 nicotinic acetylcholine receptor (nAChR) and acetylcholine binding proteins (AChBPs): Application to the design of related α7 selective ligands by Kombo, David C., Mazurov, Anatoly, Tallapragada, Kartik, Hammond, Philip S., Chewning, Joseph, Hauser, Terry A., Vasquez-Valdivieso, Montserrat, Yohannes, Daniel, Talley, Todd T., Taylor, Palmer, Caldwell, William S.

“…AChBPs isolated from Lymnaea stagnalis (Ls), Aplysia californica (Ac) and Bulinus truncatus (Bt) have been extensively used as structural prototypes to…”
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Pharmacological properties and predicted binding mode of arylmethylene quinuclidine-like derivatives at the α3β4 nicotinic acetylcholine receptor (nAChR) by Kombo, David C., Hauser, Terry A., Grinevich, Vladimir P., Melvin, Matthew S., Strachan, Jon-Paul, Sidach, Serguei S., Chewning, Joseph, Fedorov, Nikolai, Tallapragada, Kartik, Breining, Scott R., Miller, Craig H.

“…We have carried out a pharmacological evaluation of arylmethylene quinuclidine derivatives interactions with human α3β4 nAChRs subtype, using cell-based…”
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Theoretical Studies of Hydrogen Abstraction from 2-Propanol by OH Radical by Luo, Ning, Kombo, David C, Osman, Roman

“…Hydrogen abstraction from 2-propanol by hydroxyl radical was investigated with ab initio quantum chemical methods at the level of MP2/6-31G*, with scaling of…”
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Ligand-based QSAR modeling of neuronal nicotinic receptor data and its impact on drug design by Hammond, Philip S., Xiao, Yun-De, Kombo, David C., Yohannes, Daniel

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Computational analysis of variants of the operator binding domain of the bacteriophage ? repressor by Kombo, David C., Ravishanker, G., Rackovsky, S., Beveridge, David L.

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Molecular dynamics simulation reveals sequence-intrinsic and protein-induced geometrical features of the OL1 DNA operator by Kombo, David C., McConnell, Kevin J., Young, Matthew A., Beveridge, David L.

“…We have carried out molecular dynamics simulation of the λ OL1 DNA operator on the free and the protein‐bound forms. Our results lead us to conclude that the…”
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One nanosecond molecular dynamics simulation of the N-terminal domain of the λ repressor protein by Kombo, David C., Young, Matthew A., Beveridge, David L.

“…We have carried out molecular dynamics simulation of the N‐terminal domain of the λ repressor protein in a surrounding environment including explicit waters…”
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Calculation of the Affinity of the λ Repressor-Operator Complex Based on Free Energy Component Analysis by Kombo, David C., Jayaram, B., McConnell, Kevin J., Beveridge, David L.

“…A calculation of the binding free energy of the u repressor-operator complex is described based on free energy component analysis. The calculations are based…”
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