Article
Chemistry, Analytical
Anna W. Sobanska
Summary: RP-18 TLC chromatography was used to evaluate the pharmacokinetic properties of cosmetic raw materials, showing that certain chromatographic parameters are good predictors of the compounds' pharmacokinetic properties, and new parameters can be considered cost-effective alternatives. Additionally, some additional descriptors have a significant influence on the quality of correlations in the analysis.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2021)
Article
Biochemistry & Molecular Biology
Zeliha Nur Yilmaz, Bulent Dede
Summary: A novel Schiff base, DMAT, was synthesized and characterized using various spectroscopic methods. Molecular docking studies were conducted to investigate the interactions of DMAT with VEGFR-2 and KAS III proteins, showing a strong binding energy with VEGFR-2. The ADME properties of DMAT exhibited good drug-likeness.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Serap Yalcin, Seda Yalcinkaya, Fahriye Ercan
Summary: The study investigated the drug potential of Passiflora compounds for COVID-19 main protease using molecular docking, which showed promising results in terms of therapeutic potential.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Medicinal
Claire Laguionie-Marchais, A. Louise Allcock, Bill J. Baker, Ellie-Ann Conneely, Sarah G. Dietrick, Fiona Kearns, Kate McKeever, Ryan M. Young, Connor A. Sierra, Sylvia Soldatou, H. Lee Woodcock, Mark P. Johnson
Summary: Phylum Cnidaria is an important source of natural products, and this study explored the potential of these products using a systematic approach. The results showed that Cnidaria natural products have overlapping chemical space with drugs and toxins, but there are also some differences. In terms of drug-likeness measures, Cnidaria natural products have lower scores than drugs, but considering predicted toxicity, they show more potential. Contrasting different drug similarity measures can help summarize the drug potential in the Cnidaria natural product data set.
Article
Chemistry, Multidisciplinary
Neha Sharma, Bharti Badhani, Bhashyam Vaijayanthi, Priyanka Aggarwal, Anshika Gupta
Summary: The introduction of the Computational Chemistry via Molecular Modelling and Drug Design course at undergraduate level provides students with opportunities to expand their knowledge in fields such as quantum chemistry, organic reaction mechanisms, protein-ligand interactions, drug design, and the behavior of drug candidates in vivo. The use of various freely available molecular modeling software and web tools helps build a strong foundation for this course. This study focuses on the molecular docking study of beta-trypsin inhibition using para-substituted benzamidine derivatives. Students were introduced to software like ChemSketch, ArgusLab, UCSF Chimera, and SwissADME, and the study involved docking 12 ligands into the binding site of beta-trypsin to visualize protein-ligand interactions.
JOURNAL OF CHEMICAL EDUCATION
(2023)
Article
Ecology
Leonhard K. Lades, Kate Laffan, Till O. Weber
Summary: The study reveals that altruism significantly affects everyday pro-environmental behavior, while other preference measures predict different types of pro-environmental behaviors to varying extents. Pro-social aspects are more salient to people than the riskiness and intertemporal structure of these behaviors.
ECOLOGICAL ECONOMICS
(2021)
Article
Biochemistry & Molecular Biology
Vijay K. Alka, Vijay Vishvakarma, Sandeep Yadav, Prashant Singh, Pallavi Jain
Summary: Mn(II) and Co(II) complexes of a Schiff base ligand were synthesized and characterized. The complexes exhibited octahedral geometry and the ligand acted as a bidentate donor. The Co(II) complexes showed better antimicrobial activity than the Mn(II) complexes. In silico studies predicted the drug-like properties of the ligand and complexes, and molecular docking analysis confirmed the interaction of the compounds with bacterial proteins.
CHEMISTRY & BIODIVERSITY
(2023)
Article
Chemistry, Physical
Kemal Yararli, Ebru Bilen Ozer, Sinan Bayindir, Cuneyt Caglayan, Cuneyt Turkes, Sukru Beydemir
Summary: The synthesis of rhodanine core by greener approaches is important, as it is widely used in the production of drugs. This study aims to develop a new method for synthesizing asymmetric 3,5-diarylRhs using a green approach, which was successfully achieved by reacting aromatic aldehydes with 5-Ar-Rhs 2a and 2b under reflux temperatures of ethanol. The synthesized compounds showed inhibitory activities against cytosolic human carbonic anhydrase I and II and also exhibited drug-like properties.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Sara Ranjbar, Faramak Faramin Lashkarian, Mehdi Khoshneviszadeh, Fatemeh Moosavi, Amirhossein Sakhteman, Farshid Zargari, Luciano Saso, Omidreza Firuzi, Najmeh Edraki
Summary: In this study, novel 5-oxo-hexahydroquinoline derivatives were synthesized and tested for their ability to reverse multidrug resistance (MDR) in cancer cells overexpressing P-glycoprotein (P-gp). Most of the compounds showed enhanced intracellular accumulation of rhodamine 123, a P-gp substrate, and some exhibited better results than the established P-gp inhibitor verapamil. Certain compounds also effectively reversed resistance to doxorubicin and showed cytotoxic effects against leukemia and colon cancer cells. Molecular simulation analysis confirmed the interaction of selected compounds with the drug-substrate binding site of P-gp.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Review
Biochemistry & Molecular Biology
Xiao-Liang Xu, Wen Zhang, Guo-Wu Rao
Summary: Many drugs face limitations in their use due to poor absorption, distribution, metabolism, and excretion properties. Deuterium modification has emerged as a promising method for improving these properties. Deuterated drugs have gained attention in the pharmaceutical industry, with two FDA-approved drugs and several others in clinical trials. This paper reviews the research and development of deuterated drugs, highlighting the impact of deuterium modification, advantages of deuterium strategies, and synthesis methods.
CURRENT MEDICINAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
M. Shaheer Malik, Reem I. Alsantali, Qazi Mohammad Sajid Jamal, Zaki S. Seddigi, Moataz Morad, Meshari A. Alsharif, Essam M. Hussein, Rabab S. Jassas, Munirah M. Al-Rooqi, Zainularifeen Abduljaleel, Ahmed O. Babalgith, Hatem M. Altass, Ziad Moussa, Saleh A. Ahmed
Summary: An efficient atom-economical protocol for the synthesis of new imidazole-based N-phenylbenzamide derivatives was described, providing a series of compounds with high yields in a short reaction time. Cytotoxic evaluation showed that derivatives 4e and 4f exhibited good anticancer activity, with computational studies revealing their higher affinity towards target receptor proteins and stable complex formations. The ADME and drug-likeness of the derivatives reinforced their potential for further development as anticancer agents.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Medicinal
Icaro F. Protti, Daniel R. Rodrigues, Sofia K. Fonseca, Ricardo J. Alves, Renata B. de Oliveira, Vinicius G. Maltarollo
Summary: This paper presents a comparative analysis of the physicochemical and structural properties of prodrugs and drugs in terms of drug-likeness rules. The findings suggest that prodrugs do not always adhere to Lipinski's Rule of 5, indicating the importance of extending existing rules to enhance compound bioavailability. Critical reasoning is essential in determining a structure's drug-like properties or potential as an orally active compound in drug design.
Article
Chemistry, Physical
Ulku Dilek Uysal, Dila Ercengiz, Oguzhan Karaosmanoglu, Burak Berber, Hulya Sivas, Halil Berber
Summary: In this study, a Schiff base 7S2 was synthesized and characterized, and its electronic transition behavior, stable geometry, target region selection, pharmacokinetic properties, and cytotoxic activities were investigated. The results suggest that 7S2 has potential as an anticancer drug due to its pharmacokinetic properties and cytotoxic activities.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Ahlem Belkadi, Samir Kenouche, Nadjib Melkemi, Ismail Daoud, Rachida Djebaili
Summary: A combined approach of k-means algorithm and statistical analysis was successfully applied to classify 500 cytotoxic agents, resulting in three distinct clusters. Cluster 1 showed the best ADME profile and drug-likeness, which was further confirmed through molecular docking studies on different targets.
STRUCTURAL CHEMISTRY
(2021)
Article
Pharmacology & Pharmacy
Rintaro Kato, Wenyu Zeng, Vishal B. Siramshetty, Jordan Williams, Md Kabir, Natalie Hagen, Elias C. Padilha, Amy Q. Wang, Ewy A. Mathe, Xin Xu, Pranav Shah
Summary: Efficiently overcoming the blood-brain barrier is a major challenge in drug development for the central nervous system. In this study, researchers used a large dataset of compounds to develop a machine learning model for predicting the permeability of small molecules across the blood-brain barrier. The model showed high accuracy and was validated through correlation analysis with in vivo data. This research offers valuable resources for the drug discovery community.
FRONTIERS IN PHARMACOLOGY
(2023)
Article
Biochemistry & Molecular Biology
T. J. Ritchie, S. J. F. Macdonald, S. D. Pickett
Article
Chemistry, Medicinal
Timothy J. Ritchie, Simon J. F. Macdonald
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2016)
Article
Chemistry, Medicinal
Andrew G. Cole, Axel Metzger, Marc-Raleigh Brescia, Lan-Ying Qin, Kenneth C. Appell, Christopher T. Brain, Allan Hallett, Pam Ganju, Alastair A. Denholm, James R. Wareing, Timothy J. Ritchie, Gillian M. Drake, Stuart J. Bevan, Aisling MacGloinn, Andrew McBryde, Viral Patel, Paul J. Oakley, Ximena Nunez, Hubert Gstach, Peter Schneider, John J. Baldwin, Roland E. Dolle, Edward McDonald, Ian Henderson
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2009)
Review
Pharmacology & Pharmacy
Timothy J. Ritchie, Simon J. F. Macdonald
DRUG DISCOVERY TODAY
(2009)
Review
Pharmacology & Pharmacy
Timothy J. Ritchie, Simon J. F. Macdonald, Robert J. Young, Stephen D. Pickett
DRUG DISCOVERY TODAY
(2011)
Review
Pharmacology & Pharmacy
Timothy J. Ritchie, Peter Ertl, Richard Lewis
DRUG DISCOVERY TODAY
(2011)
Review
Pharmacology & Pharmacy
Timothy J. Ritchie, Iain M. McLay
DRUG DISCOVERY TODAY
(2012)
Article
Chemistry, Medicinal
Timothy J. Ritchie, Christopher N. Luscombe, Simon J. F. Macdonald
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2009)
Article
Chemistry, Medicinal
Timothy J. Ritchie, Simon J. F. Macdonald
JOURNAL OF MEDICINAL CHEMISTRY
(2014)
Article
Biochemistry & Molecular Biology
Timothy J. Ritchie, Simon J. F. Macdonald, Simon Peace, Stephen D. Pickett, Christopher N. Luscombe
Article
Biochemistry & Molecular Biology
Timothy J. Ritchie, Simon J. F. Macdonald, Simon Peace, Stephen D. Pickett, Christopher N. Luscombe
Article
Pharmacology & Pharmacy
A Fox, S Kaur, BF Li, M Panesar, U Saha, C Davis, I Dragoni, S Colley, T Ritchie, S Bevan, P McIntyre
BRITISH JOURNAL OF PHARMACOLOGY
(2005)
Article
Chemistry, Medicinal
TJ Ritchie, EK Dziadulewicz, AJ Culshaw, W Müller, GM Burgess, GC Bloomfield, GS Drake, AR Dunstan, D Beattie, GA Hughes, P Ganju, P McIntyre, SJ Bevan, C Davis, M Yaqoob
JOURNAL OF MEDICINAL CHEMISTRY
(2004)
Article
Chemistry, Medicinal
EK Dziadulewicz, TJ Ritchie, A Hallett, CR Snell, JW Davies, R Wrigglesworth, AR Dunstan, GC Bloomfield, GS Drake, P McIntyre, MC Brown, GM Burgess, W Lee, C Davis, M Yaqoob, SB Phagoo, E Phillips, MN Perkins, EA Campbell, AJ Davis, HP Rang
JOURNAL OF MEDICINAL CHEMISTRY
(2002)
Review
Pharmacology & Pharmacy
Karlie R. Sharma, Christine M. Colvis, Griffih P. Rodgers, Douglas M. Sheeley
Summary: There are many genes within the druggable genome that have not been studied, and the US National Institutes of Health's program provides resources to explore these genes, with the potential for rapid impact on human health.
DRUG DISCOVERY TODAY
(2024)
Review
Pharmacology & Pharmacy
Mohammad Sameer Khan, B. H. Jaswanth Gowda, Waleed H. Almalki, Tanuja Singh, Amirhossein Sahebkar, Prashant Kesharwani
Summary: Mitochondria-specific functional liposomes hold great potential for cancer therapy. This review discusses the association between mitochondria and tumor formation, as well as the advantages of liposomes in delivering drugs to mitochondria.
DRUG DISCOVERY TODAY
(2024)
Review
Pharmacology & Pharmacy
Choong Yong Ung, Cristina Correia, Hu Li, Christopher M. Adams, Jennifer J. Westendorf, Shizhen Zhu
Summary: With increasing human life expectancy, the global medical burden of chronic diseases is growing. Chronic diseases often involve malfunctioning of multiple organs, and understanding the interorgan crosstalk is crucial to understanding the etiology of chronic diseases. Researchers have proposed the locked-state model (LoSM) and cutting-edge systems biology and artificial intelligence strategies to decipher chronic multiorgan locked states. The findings have important clinical implications for improving treatments for chronic diseases.
DRUG DISCOVERY TODAY
(2024)