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Articles 1 - 6 of 6
Full-Text Articles in Medicinal Chemistry and Pharmaceutics
Integrating Phytochemicals And In Silico Methods For Modern Drug Discovery: A Comprehensive Review, Olorunfemi Oyewole Babalola, Kpomah Bridget, Godspower Oyubu, Sakariyau Adio Waheed, Samuel Ayomikun Ajiboye, Aderonke Elizabeth Fakayode, Adeleye Adegboyega Edema, Udensi Great Chukwuma, Rachael Taiwo Tiamiyu, Adebisola Joy Fakayode, Hameedah Oluwatoyin Adebimpe, Kosisochukwu Dematus Onyeagba, Comfort Oluseun Fakunle, Paul Olamide Ottu, Sonia Gabriel
Integrating Phytochemicals And In Silico Methods For Modern Drug Discovery: A Comprehensive Review, Olorunfemi Oyewole Babalola, Kpomah Bridget, Godspower Oyubu, Sakariyau Adio Waheed, Samuel Ayomikun Ajiboye, Aderonke Elizabeth Fakayode, Adeleye Adegboyega Edema, Udensi Great Chukwuma, Rachael Taiwo Tiamiyu, Adebisola Joy Fakayode, Hameedah Oluwatoyin Adebimpe, Kosisochukwu Dematus Onyeagba, Comfort Oluseun Fakunle, Paul Olamide Ottu, Sonia Gabriel
Chemistry & Biochemistry Faculty Publications
Phytochemicals have long played a central role in drug discovery due to their structural diversity and broad biological activity. This review explores the progression of natural product-based drug development, highlighting how traditional knowledge and modern scientific tools are increasingly being combined. Medicinal plants identified through ethnopharmacological practices continue to guide the search for bioactive compounds, while advancements in screening techniques and structural analysis have improved the isolation and characterization of these substances. The review discusses the wide range of pharmacological actions found in plant-derived compounds. Their mechanisms of action and potential for synergistic effects are examined in detail. The application …
Understanding Effect Of Ionic Liquid On Metalloproteins: Laccase And Azurin, Aashka Y. Patel
Understanding Effect Of Ionic Liquid On Metalloproteins: Laccase And Azurin, Aashka Y. Patel
Theses and Dissertations
Interactions between ionic liquids and biomolecules have been of great interest due to the intrinsic properties of ionic liquids and the flexibility to mix and match cations and anions to create unique ionic liquids. A number of ionic liquid-biomolecule studies have focused on the interactions with proteins, including industrially relevant enzymes. One of these, laccase from Trametes versicolor, is a naturally derived enzyme used in the breakdown of phenolic compounds in a wide variety of industries, especially useful in breakdown of lignocellulosic materials. Here, a combination of experiments and molecular dynamics (MD) simulations were used to investigate the interactions …
Repurposing Lansoprazole And Posaconazole To Treat Leishmaniasis: Integration Of In Vitro Testing, Pharmacological Corroboration, And Mechanisms Of Action, Yash Gupta, Steven Goicoechea, Jesus G. Romero, Raman Mathur, Thomas R. Caulfield, Daniel P. Becker, Ravi Durvasula, Prakasha Kempaiah
Repurposing Lansoprazole And Posaconazole To Treat Leishmaniasis: Integration Of In Vitro Testing, Pharmacological Corroboration, And Mechanisms Of Action, Yash Gupta, Steven Goicoechea, Jesus G. Romero, Raman Mathur, Thomas R. Caulfield, Daniel P. Becker, Ravi Durvasula, Prakasha Kempaiah
Journal of Food and Drug Analysis
Leishmaniasis remains a serious public health problem in many tropical regions of the world. Among neglected tropical diseases, the mortality rate of leishmaniasis is second only to malaria. All currently approved therapeutics have toxic side effects and face rapidly increasing resistance. To identify existing drugs with antileishmanial activity and predict the mechanism of action, we designed a drug-discovery pipeline utilizing both in-silico and in-vitro methods. First, we screened compounds from the Selleckchem Bio-Active Compound Library containing ~1,622 FDA-approved drugs and narrowed these down to 96 candidates based on data mining for possible anti-parasitic properties. Next, we completed preliminary in-vitro testing …
Repurposing Lansoprazole And Posaconazole To Treat Leishmaniasis: Integration Of In Vitro Testing, Pharmacological Corroboration, And Mechanisms Of Action, Yash Gupta, Steven Goicoechea, Jesus G. Romero, Raman Mathur, Thomas R. Caulfield, Daniel P. Becker, Ravi Durvasula, Prakasha Kempaiah
Repurposing Lansoprazole And Posaconazole To Treat Leishmaniasis: Integration Of In Vitro Testing, Pharmacological Corroboration, And Mechanisms Of Action, Yash Gupta, Steven Goicoechea, Jesus G. Romero, Raman Mathur, Thomas R. Caulfield, Daniel P. Becker, Ravi Durvasula, Prakasha Kempaiah
Chemistry: Faculty Publications and Other Works
Leishmaniasis remains a serious public health problem in many tropical regions of the world. Among neglected tropical diseases, the mortality rate of leishmaniasis is second only to malaria. All currently approved therapeutics have toxic side effects and face rapidly increasing resistance. To identify existing drugs with antileishmanial activity and predict the mechanism of action, we designed a drug-discovery pipeline utilizing both in-silico and in-vitro methods. First, we screened compounds from the Selleckchem Bio-Active Compound Library containing ~1622 FDA-approved drugs and narrowed these down to 96 candidates based on data mining for possible anti-parasitic properties. Next, we completed preliminary in-vitro testing …
Structure Based Prediction Of A Novel Gpr120 Antagonist Based On Pharmacophore Screening And Molecular Dynamics Simulations, Ajay Pal Mr, James Curtin, Gemma K. Kinsella
Structure Based Prediction Of A Novel Gpr120 Antagonist Based On Pharmacophore Screening And Molecular Dynamics Simulations, Ajay Pal Mr, James Curtin, Gemma K. Kinsella
Articles
The G-protein coupled receptor, GPR120, has ubiquitous expression and multifaceted roles in modulating metabolic and anti-inflammatory processes. Recent implications of its role in cancer progression have presented GPR120 as an attractive oncogenic drug target. GPR120 gene knockdown in breast cancer studies revealed a role of GPR120-induced chemoresistance in epirubicin and cisplatin-induced DNA damage in tumour cells. Higher expression and activation levels of GPR120 is also reported to promote tumour angiogenesis and cell migration in colorectal cancer. Some agonists targeting GPR120 have been reported, such as TUG891 and Compound39, but to date development of small-molecule inhibitors of GPR120 is limited. …
Structure Based Drug Design Of High Affinity Kras Inhibitors, Michael Mccarthy
Structure Based Drug Design Of High Affinity Kras Inhibitors, Michael Mccarthy
Dissertations and Theses (Open Access)
RAS, one of the most well characterized membrane-associated small GTPases, is a notorious oncogene with >15% of all tumors harboring RAS mutations. When RAS is mutated it becomes constitutively active sending cell growth, survival and proliferation into overdrive, which subsequently leads to cancer. Although, RAS has been aggressively targeted with drug design efforts for more than 30 years an FDA approved direct inhibitor has not yet been developed. There are three isoforms of RAS in cells; HRAS, NRAS and KRAS. We focused on KRAS since it is the most frequently mutated isoform in cancer. To identify novel non-covalent small molecules …