Article
Biochemistry & Molecular Biology
Dmitriy Maltsev, Maria O. Skripka, Alexander A. Spasov, Pavel M. Vassiliev, Maxim A. Perfiliev, Lyudmila N. Divaeva, Alexander A. Zubenko, Anatolii S. Morkovnik, Alexander Klimenko, Mikhail Miroshnikov, Vladlen G. Klochkov, Laura R. Ianalieva
Summary: A new series of quinoxaline derivatives were synthesized and evaluated for their anxiolytic potential in vivo. Four active compounds were found, with compound 2b showing the best anxiolytic properties. Pharmacophore analysis revealed the contribution of different features to the observed activity. Compound 2b exhibited high anxiolytic effects and low toxicity.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Weichen Huang, Sebastian Keess, Gary A. Molander
Summary: A single-step, multi-component approach to versatile disubstituted bicyclo[1.1.1]pentane (BCP) ketones via nickel/photoredox catalysis is reported. This method solves the challenge of preparing unsymmetrical 1,3-disubstituted BCP ketones and demonstrates the synthetic value of transforming them into various other BCP derivatives.
Article
Chemistry, Multidisciplinary
Stefan M. Kohlbacher, Thierry Langer, Thomas Seidel
Summary: QSAR methods are commonly used in drug discovery, where pharmacophores provide advantageous properties for building quantitative SAR models that can generalize to different datasets with low requirements.
JOURNAL OF CHEMINFORMATICS
(2021)
Article
Chemistry, Medicinal
Sabine Willems, Marcel Mueller, Julia Ohrndorf, Jan Heering, Ewgenij Proschak, Daniel Merk
Summary: Evidence suggests that Nurr1 is a promising target for treating neurodegenerative diseases, but there is a scarcity of Nurr1 modulators to validate and exploit its therapeutic potential. By synthesizing analogues, a novel Nurr1 agonist was discovered, which had a completely different structure from the original agonist but exhibited superior potency on Nurr1. Pharmocophore modeling identified key features for Nurr1 agonists.
Article
Toxicology
Dorota Zolkowska, Ashish Dhir, Michael A. Rogawski
Summary: The study found that perampanel and diazepam can effectively protect against TETS-induced tonic seizures and lethality, but have less impact on clonic seizures.
ARCHIVES OF TOXICOLOGY
(2021)
Article
Construction & Building Technology
Xin Wang, Zhixin Zhang, Zuhua Xu, Yaocheng Wang, Baojian Zhan, Feng Xing
Summary: A physical model considering various processes involved in concrete carbonation was established in this study and proven to have high accuracy. Based on the model, durability-related design suggestions were proposed, such as limiting the allowable chloride ion content in desalinated sea sand and controlling the water-cement ratios under different carbonation conditions.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Yangxi Yu, Hiep Dong, Youyi Peng, William J. Welsh
Summary: S2R overexpression is associated with various diseases and disorders, including cancer, neuropsychiatric disorders, and neurodegenerative diseases. This study used three ligand-based methods to select putative S2R ligands and four optimization algorithms to choose descriptors for QSAR models. Results showed that three FDA-approved drugs exhibited sub-1 uM binding affinity for S2R, with the antidepressant drug nefazodone showing a Ki of 140 nM. The report represents the first comprehensive QSAR models developed from a large assemblage of structurally diverse S2R ligands, providing a useful tool for identifying new drug leads.
Article
Chemistry, Medicinal
Tianxiao Wu, Chu Zhang, Ruicheng Lv, Qiaohua Qin, Nian Liu, Wenbo Yin, Ruifeng Wang, Yin Sun, Xiaoyan Wang, Yixiang Sun, Dongmei Zhao, Maosheng Cheng
Summary: A potent and selective TRK inhibitor 19m was developed through rational drug design strategy, which effectively inhibits the proliferation of TRK-dependent cell lines and shows good kinase selectivity and drug safety. The compound exhibits favorable pharmacokinetic properties and a pharmacophore model guided by experimental results is proposed to help researchers find TRK inhibitors more efficiently.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Hina Qaiser, Maria Saeed, Dmitry Nerukh, Zaheer Ul-Haq
Summary: In this study, three potential small molecule inhibitors targeting TNF-α were identified using in silico approaches, and their stability and mechanism of action were confirmed through molecular dynamics studies. ADME analysis indicated good pharmacokinetic properties of these compounds with low toxicity risks, except for one compound.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Hetal Damani Shah, Dhananjaya Saranath, Vinuthaa Murthy
Summary: The p53 gene is frequently mutated in various human cancers. In this study, we used molecular dynamics simulations and in silico screening to identify small drug-like compounds that can target mutated p53. We found several compounds that preferentially bind to mutated p53 and comply with pharmacokinetic rules. Two compounds showed binding to a specific site on mutated p53, similar to a known compound used for restoring mutant p53 function. These compounds have potential as drug candidates against mutated p53 protein.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Medicinal
Kotaro Ochiai, Shinya Fujii
Summary: Ferrocene, a representative organometallic compound, has high stability and hydrophobicity, making it suitable for drug research. Nitro- and cyanophenylferrocene derivatives exhibit activity as androgen receptor antagonists. The developed compound, 3-nitrophenylferrocene, shows potential as an AR antagonist.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Michael A. Land, Katherine N. Robertson, Kai E. O. Ylijoki, Jason A. C. Clyburne
Summary: In this study, 1,3-Dichloro-1,3-bis(dimethylamino)propenium salts were found to react with primary amines to give different products depending on the structure of the amine. Spectroscopic methods and computational chemistry were used to investigate the mechanisms of the reactions and the characteristics of the products.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Biochemical Research Methods
P. Castleman, G. Szwabowski, D. Bowman, J. Cole, A. L. Parrill, D. L. Baker
Summary: This study evaluated the impact of key decisions in pharmacophore modeling for GPCR with limited known ligands, demonstrating that pharmacophore models can be effectively applied to GPCR targets with limited ligand data availability.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Biochemistry & Molecular Biology
Aishwarya Vetrivel, Janani Ramasamy, Santhi Natchimuthu, Kalaiselvi Senthil, Monica Ramasamy, Rajeswari Murugesan
Summary: This study utilized machine learning, pharmacophore-based virtual screening, molecular docking, and simulation studies to search for new leads as LasR inhibitors by obstructing the quorum sensing network of Pseudomonas aeruginosa. QSAR models were generated using the support vector machine algorithm, and potential leads were identified through pharmacophore screening and molecular docking. The stability of these leads was further examined through molecular dynamics simulation, and their ADME properties were determined. The compounds identified in this study have the potential to be developed as novel inhibitors for LasR.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Organic
Deepak Bhadoria, Rajesh Kumar, Ruchir Kant, Atul Kumar
Summary: A simplified method for the synthesis of various functionalized olefins has been developed, which is efficient, does not require pre-treatment, and does not involve the use of catalysts or oxidants.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Letter
Pharmacology & Pharmacy
Racine Ramnath, Maxine Gossell-Williams
CLINICAL DRUG INVESTIGATION
(2020)
Editorial Material
Public, Environmental & Occupational Health
Maxine Gossell-Williams, Veronique F. Kugener, Maribel Salas, Kenneth I. Maynard, Abimbola Cole
Article
Public, Environmental & Occupational Health
Veronique F. Kugener, Eric S. Freedland, Kenneth I. Maynard, Omar Aimer, Peggy S. Webster, Maribel Salas, Maxine Gossell-Williams
Summary: This review highlights the importance of medical and scientific excellence, operational and compliance excellence, and knowledge sharing and expert development in the establishment of an efficient and successful global pharmacovigilance system, drawing on experiences from the US.
Article
Pharmacology & Pharmacy
Shaniece Wauchope, Monika A. Roy, William Irvine, Isaac Morrison, Eileen Brantley, Maxine Gossell-Williams, Alicia R. Timme-Laragy, Rupika Delgoda
Summary: The study demonstrated that dibenzyl trisulfide (DTS) has inhibitory effects on the enzymes CYP1A and CYP1B1, and showed suppression of CYP1A activity in in vivo experiments, with no impact on gene transcription levels. DTS exhibits potential in chemoprevention.
TOXICOLOGY AND APPLIED PHARMACOLOGY
(2021)
Article
Multidisciplinary Sciences
Toshiba Channer-Wallen, Paula Dawson, Peta-Gaye Thomas-Brown, Maxine Gossell-Williams
Summary: This study found that vitamin B12 supplementation did not affect sleep parameters in healthy adults. Although serum vitamin B12 levels significantly increased after supplementation, there was no correlation between these levels and sleep parameters.
Article
Pharmacology & Pharmacy
Robyn Brown, Caryl James Bateman, Maxine Gossell-Williams
Summary: Socio-cultural determinants have been found to influence patients' beliefs and decision-making for treatment worldwide. Cultural and religious beliefs affect the illness conceptualization and behaviors of Jamaican patients with non-communicable diseases. The importance of adherence to pharmacotherapy and reporting adverse drug reactions in pharmacovigilance processes is underestimated. This review aims to explore the impact of cultural and religious beliefs on adherence to pharmacotherapy among Jamaican patients and advocates for the inclusion of socio-cultural influences in pharmacovigilance.
FRONTIERS IN PHARMACOLOGY
(2022)
Article
Obstetrics & Gynecology
Shanea Gibson, Nadine Johnson, Simone Simpson Brown, Shwantay Hartley, Keisha Maloney, Maxine Gossell-Williams, Tiffany Hunter
Summary: This study analyzed pregnancy outcomes in a Afro-Caribbean cohort of women with systemic lupus erythematosus (SLE). The results showed a live birth rate of 87.5%, spontaneous miscarriage rate of 10.7%, and no neonatal deaths. Prednisone, a steroid medication, was the most commonly used drug and was associated with adverse fetal/neonatal outcomes.
JOURNAL OF MATERNAL-FETAL & NEONATAL MEDICINE
(2023)
Review
Medicine, Research & Experimental
Maribel Salas, Maxine Gossell-Williams, Priyanka Yalamanchili, Sameer Dhingra, Marina A. Malikova, Omar Aimer, Toluwalope Junaid
Summary: This systematic review identifies the multiple uses of biomarkers in pharmacovigilance, including prediction, safety assessment, pharmacodynamic/response, and diagnosis. The most frequent potential uses of biomarkers in pharmacovigilance were predicting the severity of an adverse drug reaction, mortality, response, safety, and toxicity. The application of biomarkers is of significant importance in drug monitoring and adverse drug reaction management.
BIOMARKER INSIGHTS
(2023)
Article
Radiology, Nuclear Medicine & Medical Imaging
Tracia-Gay Kennedy-Dixon, Karlene McDonnough, Marvin Reid, Maxine Gossell-Williams
Summary: The study evaluated the types and frequencies of nuclear medicine studies conducted at a privately-run nuclear medicine facility in Kingston, Jamaica. It found that bone, renal, thyroid, and lung scans were the most frequently conducted studies at the facility.
WORLD JOURNAL OF NUCLEAR MEDICINE
(2021)
Article
Medicine, Research & Experimental
Andrew Condappa, Donovan McGrowder, William Aiken, Wayne McLaughlin, Maxine Gossell-Williams
Meeting Abstract
Oncology
Jonathan V. Wooten, Shaniece Wauchope, Nicole Mavingire, Petreena Campbell, JeAnn Watson, Maxine Gossell-Williams, Rupika Delgoda, Eileen Brantley
CANCER EPIDEMIOLOGY BIOMARKERS & PREVENTION
(2020)
Letter
Public, Environmental & Occupational Health
Maxine Gossell-Williams
INTERNATIONAL JOURNAL OF RISK & SAFETY IN MEDICINE
(2020)
Letter
Public, Environmental & Occupational Health
Maxine Gossell-Williams
INTERNATIONAL JOURNAL OF RISK & SAFETY IN MEDICINE
(2020)
Article
Public, Environmental & Occupational Health
Maxine Gossell-Williams, Tomlin Paul
INTERNATIONAL JOURNAL OF RISK & SAFETY IN MEDICINE
(2020)
Editorial Material
Pharmacology & Pharmacy
Fernando Fernandez-Llimos
PHARMACY PRACTICE-GRANADA
(2019)