Physical Sciences and Mathematics Commons^™

Bisindolylmaleimide Ix: A Novel Anti-Sars-Cov2 Agent Targeting Viral Main Protease 3clpro Demonstrated By Virtual Screening Pipeline And In-Vitro Validation Assays, Yash Gupta, Dawid Maciorowski, Samantha E. Zak, Krysten A. Jones, Rahul S. Kathayat, Saara-Anne Azizi, Raman Mathur, Catherine M. Pearce, David J. Ilc, Hamza Husein, Andrew S. Herbert, Ajay Bharti, Brijesh Rathi, Ravi Durvasula, Daniel P. Becker, Bryan C. Dickinson, John M. Dye, Prakasha Kempaiah

Chemistry: Faculty Publications and Other Works

SARS-CoV-2, the virus that causes COVID-19 consists of several enzymes with essential functions within its proteome. Here, we focused on repurposing approved and investigational drugs/compounds. We targeted seven proteins with enzymatic activities known to be essential at different stages of the viral cycle including PLpro, 3CLpro, RdRP, Helicase, ExoN, NendoU, and 2′-O-MT. For virtual screening, energy minimization of a crystal structure of the modeled protein was carried out using the Protein Preparation Wizard (Schrodinger LLC 2020-1). Following active site selection based on data mining and COACH predictions, we performed a high-throughput virtual screen of drugs and investigational molecules (n = …

An Opportunistic Survey Reveals An Unexpected Coronavirus Diversity Hotspot In North America, Hon S. Ip, Kathryn M. Griffin, Jeffrey D. Messer, Megan E. Winzeler, Susan A. Shriner, Mary Lea Killian, Mia Kim Torchetti, Thomas J. Deliberto, Brian R. Amman, Caitlin M. Cossaboom, R. Reid Harvey, Natalie M. Wendling, Hannah Rettler, Dean Taylor, Jonathan S. Towner, Casey Barton Behravesh, David S. Blehert

United States Department of Agriculture Wildlife Services: Staff Publications

In summer 2020, Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) was detected on mink farms in Utah. An interagency One Health response was initiated to assess the extent of the outbreak and included sampling animals from on or near affected mink farms and testing them for SARS-CoV-2 and non-SARS coronaviruses. Among the 365 animals sampled, including domestic cats, mink, rodents, raccoons, and skunks, 261 (72%) of the animals harbored at least one coronavirus. Among the samples that could be further characterized, 127 alphacoronaviruses and 88 betacoronaviruses (including 74 detections of SARS-CoV-2 in mink) were identified. Moreover, at least 10% (n …

Covid-19 Multi-Targeted Drug Repurposing Using Few-Shot Learning, Yang Liu, You Wu, Xiaoke Shen, Lei Xie

Publications and Research

The life-threatening disease COVID-19 has inspired significant efforts to discover novel therapeutic agents through repurposing of existing drugs. Although multi-targeted (polypharmacological) therapies are recognized as the most efficient approach to system diseases such as COVID-19, computational multi-targeted compound screening has been limited by the scarcity of high-quality experimental data and difficulties in extracting information from molecules. This study introduces MolGNN , a new deep learning model for molecular property prediction. MolGNN applies a graph neural network to computational learning of chemical molecule embedding. Comparing to state-of-the-art approaches heavily relying on labeled experimental data, our method achieves equivalent or superior prediction …

Spatially Refined Time-Varying Reproduction Numbers Of Covid-19 By Health District In Georgia, Usa, March–December 2020, Chigozie A. Ogwara, Arshpreet Kaur Mallhi, Xinyi Hua, Kamalich Muniz-Rodriguez, Jessica S. Schwind, Xiaolu Zhou, Jeffery A. Jones, Joanne Chopak-Foss, Gerardo Chowell, Isaac Chun-Hai Fung

Department of Biostatistics, Epidemiology, and Environmental Health Sciences Faculty Publications

This study quantifies the transmission potential of SARS-CoV-2 across public health districts in Georgia, USA, and tests if per capita cumulative case count varies across counties. To estimate the time-varying reproduction number, Rt of SARS-CoV-2 in Georgia and its 18 public health districts, we apply the R package ‘EpiEstim’ to the time series of historical daily incidence of confirmed cases, 2 March–15 December 2020. The epidemic curve is shifted backward by nine days to account for the incubation period and delay to testing. Linear regression is performed between log10-transformed per capita cumulative case count and log10-transformed population size. We observe …

Human Ace2‑Functionalized Gold “Virus‑Trap” Nanostructures For Accurate Capture Of Sars‑Cov‑2 And Single‑Virus Sers Detection, Yong Yang, Yusi Peng, Chenglong Lin, Li Long, Jingying Hu, Jun He, Hui Zeng, Zhengren Huang, Zhi-Yuan Li, Masaki Tanemura, Jianlin Shi, John R. Lombardi, Xiaoying Luo

Publications and Research

The current COVID-19 pandemic urges the extremely sensitive and prompt detection of SARS-CoV-2 virus. Here, we present a Human Angiotensin-converting-enzyme 2 (ACE2)-functionalized gold “virus traps” nanostructure as an extremely sensitive SERS biosensor, to selectively capture and rapidly detect S-protein expressed coronavirus, such as the current SARS-CoV-2 in the contaminated water, down to the single-virus level. Such a SERS sensor features extraordinary 106- fold virus enrichment originating from high-affinity of ACE2 with S protein as well as “virus-traps” composed of oblique gold nanoneedles, and 109- fold enhancement of Raman signals originating from multicomponent SERS effects. Furthermore, the identification standard of virus …

Sars-Cov-2 Transmission In Alberta, British Columbia, And Ontario, Canada, December 25, 2019, To December 1, 2020, Isaac Chun-Hai Fung, Yuen Wai Hung, Sylvia Ofori, Kamalich Muniz-Rodriguez, Po-Ying Lai, Gerardo Chowell

Department of Biostatistics, Epidemiology, and Environmental Health Sciences Faculty Publications

Objective:

This study aimed to investigate coronavirus disease (COVID-19) epidemiology in Alberta, British Columbia, and Ontario, Canada.

Methods:

Using data through December 1, 2020, we estimated time-varying reproduction number, R t , using EpiEstim package in R, and calculated incidence rate ratios (IRR) across the 3 provinces.

Results:

In Ontario, 76% (92 745/121 745) of cases were in Toronto, Peel, York, Ottawa, and Durham; in Alberta, 82% (49 878/61 169) in Calgary and Edmonton; in British Columbia, 90% (31 142/34 699) in Fraser and Vancouver Coastal. Across 3 provinces, R t dropped to ≤ 1 after April. …

Lag Effects Of Ozone, Pm2.5, And Meteorological Factors On Covid-19 New Cases At The Disease Epicenter In Queens, New York, Atin Adhikari, Jingjing Yin

Department of Biostatistics, Epidemiology, and Environmental Health Sciences Faculty Publications

The influences of environmental factors on COVID-19 may not be immediate and could be lagged for days to weeks. This study investigated the choice of lag days for calculating cumulative lag effects of ozone, PM2.5, and five meteorological factors (wind speed, temperature, relative humidity, absolute humidity, and cloud percentages) on COVID-19 new cases at the epicenter of Queens County, New York, before the governor’s executive order on wearing of masks in public places (1 March to 11 April 2020). Daily data for selected air pollutants and meteorological factors were collected from the US EPA Air Quality System, weather observation station …

Modes Of Transmission Of Severe Acute Respiratory Syndrome-Coronavirus-2 (Sars-Cov-2) And Factors Influencing On The Airborne Transmission: A Review, Mahdieh Delikhoon, Marcelo I. Guzman, Ramin Nabizadeh, Abbas Norouzian Baghani

Chemistry Faculty Publications

The multiple modes of SARS-CoV-2 transmission including airborne, droplet, contact, and fecal–oral transmissions that cause coronavirus disease 2019 (COVID-19) contribute to a public threat to the lives of people worldwide. Herein, different databases are reviewed to evaluate modes of transmission of SARS-CoV-2 and study the effects of negative pressure ventilation, air conditioning system, and related protection approaches of this virus. Droplet transmission was commonly reported to occur in particles with diameter >5 µm that can quickly settle gravitationally on surfaces (1–2 m). Instead, fine and ultrafine particles (airborne transmission) can stay suspended for an extended period of time (≥2 h) …

Philippine Medicinal Plants With Potential Immunomodulatory And Anti-Sars-Cov-2 Activities, Fabian M. Dayrit, Armando M. Guidote Jr, Nina Gloriani, Sheriah Laine M. De Paz-Silava, Irene M. Villaseñor, Rene Angelo S. Macahig, Mario A. Tan, John Ross N. Chua, Isidro C. Sia

Chemistry Faculty Publications

Coronavirus disease 2019 (COVID-19) continues to devastate the world’s health and economy, affecting all aspects of life leading to widespread social disruption. Even as several vaccines have been developed, their availability in developing countries is limited and their efficacy against the variants of SARS-CoV-2 (severe acute respiratory syndrome–coronavirus 2) needs to be continuously assessed. The World Health Organization (WHO) has acknowledged that vaccines alone will not overcome the global challenges of COVID-19. Medicinal plants may provide the needed support. Herein, we identify Philippine medicinal plants that possess phytochemicals with potential anti-SARS-CoV-2 activity and/or immunomodulatory properties that may strengthen one’s immune …

Gut Microbiota Interplay With Covid-19 Reveals Links To Host Lipid Metabolism Among Middle Eastern Populations, Mohammad Tahseen Al Bataineh, Andreas Henschel, Mira Mousa, Marianne Daou, Fathimathuz Waasia, Hussein Kannout, Mariam Khalili, Mohd Azzam Kayasseh, Abdulmajeed Alkhajeh, Maimunah Uddin, Nawal Alkaabi, Guan K. Tay, Samuel F. Feng, Ahmed F. Yousef, Habiba S. Alsafar, Uae Covid-19 Collaborative Partnership

Research outputs 2014 to 2021

The interplay between the compositional changes in the gastrointestinal microbiome, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) susceptibility and severity, and host functions is complex and yet to be fully understood. This study performed 16S rRNA gene-based microbial profiling of 143 subjects. We observed structural and compositional alterations in the gut microbiota of the SARS-CoV-2-infected group in comparison to non-infected controls. The gut microbiota composition of the SARS-CoV-2-infected individuals showed an increase in anti-inflammatory bacteria such as Faecalibacterium (p-value = 1.72 × 10–6) and Bacteroides (p-value = 5.67 × 10–8). We also revealed a higher relative abundance of the highly …

Data-Fusion For Epidemiological Analysis Of Covid-19 Variants In Uae, Anoud Bani-Hani, Anaïs Lavorel, Newel Bessadet

All Works

Since December 2019, a new pandemic has appeared causing a considerable negative global impact. The SARS-CoV-2 first emerged from China and transformed to a global pandemic within a short time. The virus was further observed to be spreading rapidly and mutating at a fast pace, with over 5,775 distinct variations of the virus observed globally (at the time of submitting this paper). Extensive research has been ongoing worldwide in order to get a better understanding of its behaviour, influence and more importantly, ways for reducing its impact. Data analytics has been playing a pivotal role in this research to obtain …