Computational Study on the Effect of Exocyclic Substituents on the Ionization Potential of Primaquine: Insights into the Design of Primaquine-Based Antimalarial Drugs with Less Met...

por Liu, Haining, Ding, Yuanqing, Walker, Larry A., Doerksen, Robert J.
Publicado 2014

Docking and Molecular Dynamics Simulations Clarify Binding Sites for Interactions of Novel Marine Sulfated Glycans with SARS-CoV-2 Spike Glycoprotein

por Samanta, Priyanka, Mishra, Sushil K., Pomin, Vitor H., Doerksen, Robert J.
Publicado 2023

Selective Inhibition of Human Monoamine Oxidase B by Acacetin 7-Methyl Ether Isolated from Turnera diffusa (Damiana)

por Chaurasiya, Narayan D., Zhao, Jianping, Pandey, Pankaj, Doerksen, Robert J., Muhammad, Ilias, Tekwani, Babu L.
Publicado 2019

Drug activity prediction using multiple-instance learning via joint instance and feature selection

por Zhao, Zhendong, Fu, Gang, Liu, Sheng, Elokely, Khaled M, Doerksen, Robert J, Chen, Yixin, Wilkins, Dawn E
Publicado 2013

Selective Interactions of O-Methylated Flavonoid Natural Products with Human Monoamine Oxidase-A and -B

por Chaurasiya, Narayan D., Midiwo, Jacob, Pandey, Pankaj, Bwire, Regina N., Doerksen, Robert J., Muhammad, Ilias, Tekwani, Babu L.
Publicado 2020

Enantioselective Interactions of Anti-Infective 8-Aminoquinoline Therapeutics with Human Monoamine Oxidases A and B †

por Chaurasiya, Narayan D., Liu, Haining, Doerksen, Robert J., Nanayakkara, N. P. Dhammika, Walker, Larry A., Tekwani, Babu L.
Publicado 2021

Identification of the Putative Binding Site of a Benzimidazole Opioid (Etazene) and Its Metabolites at µ-Opioid Receptor: A Human Liver Microsomal Assay and Systematic Computationa...

por Chaturvedi, Krishna, Hewamanna, Isuru, Pandey, Pankaj, Khan, Washim, Wang, Yan-Hong, Chittiboyina, Amar G., Doerksen, Robert J., Godfrey, Murrell
Publicado 2023

Implementation of multiple-instance learning in drug activity prediction

por Fu, Gang, Nan, Xiaofei, Liu, Haining, Patel, Ronak Y, Daga, Pankaj R, Chen, Yixin, Wilkins, Dawn E, Doerksen, Robert J
Publicado 2012

Hydroxylated Derivatives of NPC1161: Theoretical Insights into Their Potential Toxicity and the Feasibility and Regioselectivity of Their Formation

por Ding, Yuanqing, Liu, Haining, Nanayakkara, N. P. Dhammika, Khan, Ikhlas A., Tekwani, Babu L., Walker, Larry A., Doerksen, Robert J.
Publicado 2014

In Vitro and In Silico Studies of Neolignans from Magnolia grandiflora L. Seeds against Human Cannabinoids and Opioid Receptors

por Pandey, Pankaj, Kumarihamy, Mallika, Chaturvedi, Krishna, Ibrahim, Mohamed A. M., Lambert, Janet A., Godfrey, Murrell, Doerksen, Robert J., Muhammad, Ilias
Publicado 2023

Discovery of a lectin domain that regulates enzyme activity in mouse N-acetylglucosaminyltransferase-IVa (MGAT4A)

por Nagae, Masamichi, Hirata, Tetsuya, Tateno, Hiroaki, Mishra, Sushil K., Manabe, Noriyoshi, Osada, Naoko, Tokoro, Yuko, Yamaguchi, Yoshiki, Doerksen, Robert J., Shimizu, Toshiyuki, Kizuka, Yasuhiko
Publicado 2022

Leveraging domain information to restructure biological prediction

por Nan, Xiaofei, Fu, Gang, Zhao, Zhengdong, Liu, Sheng, Patel, Ronak Y, Liu, Haining, Daga, Pankaj R, Doerksen, Robert J, Dang, Xin, Chen, Yixin, Wilkins, Dawn
Publicado 2011

Data in support of optimized production of angiotensin-I converting enzyme inhibitory peptides derived from proteolytic hydrolysate of bitter melon seed proteins

por Priyanto, Anugerah Dany, Doerksen, Robert J., Chang, Chi-I, Sung, Wang-Chou, Widjanarko, Simon Bambang, Kusnadi, Joni, Lin, Ya-Chi, Wang, Ting-Chin, Hsu, Jue-Liang
Publicado 2015

Fractionation of sulfated galactan from the red alga Botryocladia occidentalis separates its anticoagulant and anti-SARS-CoV-2 properties

por Kim, Seon Beom, Zoepfl, Mary, Samanta, Priyanka, Zhang, Fuming, Xia, Ke, Thara, Reena, Linhardt, Robert J., Doerksen, Robert J., McVoy, Michael A., Pomin, Vitor H.
Publicado 2022

Structure-Based Identification of Potent Natural Product Chemotypes as Cannabinoid Receptor 1 Inverse Agonists

por Pandey, Pankaj, Roy, Kuldeep K., Liu, Haining, Ma, Guoyi, Pettaway, Sara, Alsharif, Walid F., Gadepalli, Rama S., Rimoldi, John M., McCurdy, Christopher R., Cutler, Stephen J., Doerksen, Robert J.
Publicado 2018

Validated determination of NRG1 Ig-like domain structure by mass spectrometry coupled with computational modeling

por Khaje, Niloofar Abolhasani, Eletsky, Alexander, Biehn, Sarah E., Mobley, Charles K., Rogals, Monique J., Kim, Yoonkyoo, Mishra, Sushil K., Doerksen, Robert J., Lindert, Steffen, Prestegard, James H., Sharp, Joshua S.
Publicado 2022

Structural and kinetic analyses of holothurian sulfated glycans suggest potential treatment for SARS-CoV-2 infection

por Dwivedi, Rohini, Samanta, Priyanka, Sharma, Poonam, Zhang, Fuming, Mishra, Sushil K., Kucheryavy, Pavel, Kim, Seon Beom, Aderibigbe, AyoOluwa O., Linhardt, Robert J., Tandon, Ritesh, Doerksen, Robert J., Pomin, Vitor H.
Publicado 2021

Puupehenone, a Marine-Sponge-Derived Sesquiterpene Quinone, Potentiates the Antifungal Drug Caspofungin by Disrupting Hsp90 Activity and the Cell Wall Integrity Pathway

por Tripathi, Siddharth K., Feng, Qin, Liu, Li, Levin, David E., Roy, Kuldeep K., Doerksen, Robert J., Baerson, Scott R., Shi, Xiaomin, Pan, Xuewen, Xu, Wen-Hui, Li, Xing-Cong, Clark, Alice M., Agarwal, Ameeta K.
Publicado 2020