Diffuse reflectance spectroscopy for optical characterizations of orthotopic head and neck cancer models in vivo.

We demonstrated an easy-to-build, portable diffuse reflectance spectroscopy device along with a Monte Carlo inverse model to quantify tissue absorption and scattering-based parameters of orthotopic head and neck cancer models in vivo. Both tissue-mimicking phantom studies and animal studies were conducted to verify the optical spectroscopy system and Monte Carlo inverse model for the accurate extraction of tissue optical properties. For the first time, we reported the tissue absorption and scattering coefficients of mouse normal tongue tissues and tongue tumor tissues. Our in vivo animal studies showed reduced total hemoglobin concentration, lower tissue vascular oxygen saturation, and increased tissue scattering in the orthotopic tongue tumors compared to the normal tongue tissues. Our data also showed that mice tongue tumors with different sizes may have significantly different tissue absorption and scattering-based parameters. Small tongue tumors (volume was ∼60 mm3) had increased absorption coefficients, decreased reduced-scattering coefficients, and increased total hemoglobin concentrations compared to tiny tongue tumors (volume was ∼18 mm3). These results demonstrated the potential of diffuse reflectance spectroscopy to noninvasively evaluate tumor biology using orthotopic tongue cancer models for future head and neck cancer research.

Non-contact optical spectroscopy for tumor-sensitive diffuse reflectance and fluorescence measurements on murine subcutaneous tissue models: Monte Carlo modeling and experimental validations.

Fiber-optic probes are commonly used in biomedical optical spectroscopy platforms for light delivery and collection. At the same time, it was reported that the inconsistent probe-sample contact could induce significant distortions in measured optical signals, which consequently cause large analysis errors. To address this challenge, non-contact optical spectroscopy has been explored for tissue characterizations. However, existing non-contact optical spectroscopy platforms primarily focused on diffuse reflectance measurements and may still use a fiber probe in which the probe was imaged onto the tissue surface using a lens, which serves as a non-contact probe for the measurements. Here, we report a fiber-probe-free, dark-field-based, non-contact optical spectroscopy for both diffuse reflectance and fluorescence measurements on turbid medium and tissues. To optimize the system design, we developed a novel Monte Carlo method to simulate such a non-contact setup for both diffuse reflectance and fluorescence measurements on murine subcutaneous tissue models with a spherical tumor-like target. We performed Monte Carlo simulations to identify the most tumor-sensitive configurations, from which we found that both the depth of the light focal point in tissue and the lens numerical aperture would dramatically affect the system's tumor detection sensitivity. We then conducted tissue-mimicking phantom studies to solidify these findings. Our reported Monte Carlo technique can be a useful computational tool for designing non-contact optical spectroscopy systems. Our non-contact optical setup and experimental findings will potentially offer a new approach for sensitive optical monitoring of tumor physiology in biological models using a non-contact optical spectroscopy platform to advance cancer research.

A student led computational screening of peptide inhibitors against main protease of SARS-CoV-2.

The main protease of SARS-CoV-2 is a promising drug target due to its functional role as a catalytic dyad in mediating proteolysis during the viral life cycle. In this study, experimentally proven 14 HIV protease peptides were screened against the main protease of SARS-CoV-2. Fourteen middle and high school "student researchers" were trained on relevant computational tools, provided with necessary biological and chemical background and scientific article writing. They performed the primary screening via molecular docking and the best performing complexes were subjected to molecular dynamics simulations. Molecular docking revealed that HIP82 and HIP1079 can bind with the catalytic residues, however after molecular dynamics simulation only HIP1079 retained its interaction with the catalytic sites. The student researchers were also trained to write scientific article and were involved with drafting of the manuscript. This project provided the student researchers an insight into multi-disciplinary research in biology and chemistry, inspired them about practical approaches of computational chemistry in solving a real-world problem like a global pandemic. This project also serves as an example to introduce scientific inquiry, research methodology, critical thinking, scientific writing, and communication for high school students.