Drug Discovery in Real Life: An Online Learning Activity for Bioinformatics Students

Holien, Jessica K.; Coff, Lachlan; Guy, Andrew; Boer, Jennifer C.

doi:10.1021/acs.jchemed.2c00993

Cited by 5 publications

(8 citation statements)

References 20 publications

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“…Endothelial cell tight junctions may be broken down by disruptive plasma solutes or osmotic disturbance [50] The pharmacological method is based on the discovery that medications easily flow across the BBB because of their tiny molecular size, weak hydrogen bonding ability, and lipophilicity [51] . Drug transport over the BBB is increased by chemical modifications such as lowering the number of polar groups, but if the changed molecule‘s lipophilicity rises significantly, it may function as a Pgp efflux pump [52] …”

Section: Limitations Imposed By Biology On the Transportation Of Drug...mentioning

confidence: 99%

Hydrogel nanoparticles as new drug delivery system for CNS disorders

Omar Khudhur,

Karimian,

Asadi

et al. 2024

ChemistrySelect

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Previous studies have shown that more than one million individuals suffer from central nervous system (CNS) diseases worldwide. Nanogels are a good way to deliver drugs because they are ultra‐stable, can hold a lot of drugs, have a core‐shell structure, are very permeable, and can get into brain tissue both in the lab and in living organisms. The blood‐brain barrier (BBB) and the blood‐cerebrospinal fluid barrier (BCSFB) make it harder to deliver therapies to specific areas of the CNS because drugs can′t get into the brain well enough. However, these barriers help treat neurological disorders like epilepsy, neurodegenerative diseases, brain tumors, and ischemic stroke. A number of biological studies suggest that nano‐additives may improve the shape, mechanical properties, electrical conductivity, and biological activities of hydrogels. The creation of nanogels for CNS drug delivery, their early preclinical success, and their potential for neurotoxicity are all examined in this research. This study looks at techniques that are almost ready for clinical use, a preclinical delivery system for the CNS, and the use of nanogels as a successful BBB‐penetration method. It also examines the main difficulties that nanogels must overcome in order to provide the most effective therapeutic care for CNS illnesses.

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Section: Limitations Imposed By Biology On the Transportation Of Drug...mentioning

confidence: 99%

Hydrogel nanoparticles as new drug delivery system for CNS disorders

Omar Khudhur,

Karimian,

Asadi

et al. 2024

ChemistrySelect

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“…The deposition of drug-target three-dimensional structures to the protein databank (PDB) has provided significant insight into the pharmacodynamic aspects of drugs that can be observed readily and visually. Specific courses for upper level chemistry students often explore the roles of chemistry in the drug discovery arena using molecular visualization. , …”

Section: Introductionmentioning

confidence: 99%

Introductory Medicinal Chemistry for Pharmacy Students: An Assignment-Based Online Assessment Strategy

Jakeman

2024

J. Chem. Educ.

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New assessment approaches for medicinal chemistry in an introductory course within the pharmacy curriculum are presented. A required introductory pharmaceutical sciences course specific for first year entry-to-practice pharmacy (PharmD) students was developed concurrently within the mandated online learning environment of COVID19. Instead of in-person or online examinations for the medicinal chemistry section, students were required to complete online assignments over the semester. The first series of assignments involved interpretation of a series of specific drug-target PDB structures, using molecular viewing software, to devise new drug analogues, and to rationalize the structural modifications based on proposing specific molecular interactions with the target, with structures being submitted to an online portal as SMILES codes. The final assignment required students to create an online 3 min video describing a specific drug−target interaction, the mechanism of action, structure− activity and additional considerations (adsorption, distribution, metabolism, excretion, toxicity) relevant to the specific drug. In subsequent academic years, the same course was delivered in-person to the first year pharmacy students and quantitative feedback collected. Specific questions were posed in addition to those evaluating the instructor, to better understand the student perspective on the assignments. Initial qualitative feedback was highly supportive of the assignment-based assessment strategy. In subsequent years the student feedback was quantified, and the data indicated that the students preferred the assignments over multiple choice or short answer examination assessment.

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“…Previously reported courses, tutorials, and activities have been developed for use in teaching various aspects of computer-aided drug design, including rational drug design, molecular docking, and HTS of possible drug candidates. − Although some of these tutorials and activities mention the utility of molecular docking in developing anticancer drugs , or make use of well-characterized enzymes and receptors that have established roles in cancer for rational drug design, , the activity provided herein extends the cancer drug discovery pipeline to the classroom using a discovery-based approach. The students carry out an in silico drug screening in class on compounds identified from a high-throughput in vitro screen of an FDA-repurposed drug library against a target enzyme overexpressed in human tumors in order to identify top hits for further downstream investigation.…”

Section: Introductionmentioning

confidence: 99%

Design and Implementation of an Accessible and Open-Sourced In Silico Drug Screening Activity for Cancer Drug Discovery

Fikes,

Srougi

2023

J. Chem. Educ.

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The application of chemistry concepts in biological settings plays an important role in the interdisciplinary field of drug discovery and development. This is true for molecular docking, where an understanding of intermolecular forces and noncovalent interactions is useful for rational drug design and development.Here we report the design and use of a molecular docking activity for cancer drug discovery for users that requires minimal coding knowledge. Although used in a drug discovery context, this activity can be incorporated into a range of undergraduate/graduate chemistry and biochemistry courses either as a stand-alone activity or integrated into existing curricula. The activity uses AutoDock Vina, AutoDockTools, Strawberry Perl, and PyMOL, all of which are free, open-source software. The activity is used to carry out molecular docking of multiple ligands at once and predict the binding energy of hits identified from a high-throughput drug repurposing screen against a target enzyme overexpressed in human tumors. Students analyze their docking results to determine drugs that should go on to further in vitro testing based on the predicted noncovalent ligand−protein interactions. This activity serves as an introduction to molecular docking and as a review of intermolecular forces, highlighting their importance in biological fields.

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Drug Discovery in Real Life: An Online Learning Activity for Bioinformatics Students

Cited by 5 publications

References 20 publications

Hydrogel nanoparticles as new drug delivery system for CNS disorders

Hydrogel nanoparticles as new drug delivery system for CNS disorders

Introductory Medicinal Chemistry for Pharmacy Students: An Assignment-Based Online Assessment Strategy

Design and Implementation of an Accessible and Open-Sourced In Silico Drug Screening Activity for Cancer Drug Discovery

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