Synthesis, bioactivity and mode of action of 5A 5B 6C tricyclic spirolactones as novel antiviral lead compounds.
Sign Up to like & getrecommendations! Published in 2019 at "Pest management science"
DOI: 10.1002/ps.5115
Abstract: BACKGROUND Plant viral diseases cause tremendous decreases in yield and quality. Natural polycyclic compounds such as those containing carbocycles are often very important lead compounds for drug and pesticide development. Tricyclic spiranoid lactones with 5A… read more here.
Keywords: lead compounds; synthesis bioactivity; tricyclic spirolactones; mode action ... See more keywords
Computer-aided identification of natural lead compounds as cyclooxygenase-2 inhibitors using virtual screening and molecular dynamic simulation
Sign Up to like & getrecommendations! Published in 2018 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2018.07.005
Abstract: In order to find more natural lead-compounds as inhibitors for Cyclooxygenase-2, the essential structural features for human cyclooxygenase-2 inhibitors and 3D-Quantitative structure activity relationship (3D-QSAR) model were carried out based on dataset from three confirmatory… read more here.
Keywords: cyclooxygenase inhibitors; lead compounds; aided identification; natural lead ... See more keywords
Discovery of Covalent Lead Compounds Targeting 3CL Protease with a Lateral Interactions Spiking Neural Network
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.3c01900
Abstract: Covalent drugs exhibit advantages in that noncovalent drugs cannot match, and covalent docking is an important method for screening covalent lead compounds. However, it is difficult for covalent docking to screen covalent compounds on a… read more here.
Keywords: covalent; 3cl pro; covalent lead; lead compounds ... See more keywords
Anti-Mycobacterial Activity of Bacterial Topoisomerase Inhibitors with Dioxygenated Linkers.
Sign Up to like & getrecommendations! Published in 2025 at "ACS infectious diseases"
DOI: 10.1021/acsinfecdis.4c00743
Abstract: Developing new classes of drugs that are active against infections caused by Mycobacterium tuberculosis is a priority for treating and managing this deadly disease. Here, we describe screening a small library of 20 DNA gyrase… read more here.
Keywords: mycobacterial activity; lead compounds; bacterial topoisomerase; anti mycobacterial ... See more keywords
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Sign Up to like & getrecommendations! Published in 2020 at "Communications Chemistry"
DOI: 10.1038/s42004-020-00367-0
Abstract: Fragment based methods are now widely used to identify starting points in drug discovery and generation of tools for chemical biology. A significant challenge is optimization of these weak binding fragments to hit and lead… read more here.
Keywords: reaction mixtures; rapid optimisation; crude reaction; lead compounds ... See more keywords
A novel heterometallic compound for design and study of electrical properties of silver nanoparticles-decorated lead compounds
Sign Up to like & getrecommendations! Published in 2018 at "New Journal of Chemistry"
DOI: 10.1039/c7nj03682e
Abstract: A new heterometallic compound AgPb(C2O4)(NO3) (AgPb-1) was constructed for the first time using a precipitation reaction. Then, different silver nanoparticles (Ag-NPs)-decorated lead compounds were obtained from AgPb-1via thermal annealing at different temperatures. The compounds Ag·PbCO3… read more here.
Keywords: silver nanoparticles; microscopy; agpb; heterometallic compound ... See more keywords
Antibacterial activities of phytochemical constituents from the leaves of Coula edulis (Olacaceae) and In silico investigations of ursolic acid.
Sign Up to like & getrecommendations! Published in 2025 at "Natural product research"
DOI: 10.1080/14786419.2025.2458671
Abstract: From the leaves of Coula edulis, fourteen compounds were isolated and identified: D-mannitol (1), a mixture of β-sitosterol (2) and stigmasterol (3), α-amyrin (4), betulin (5), lupeol (6), lupenone (7), betulinic acid (8), taraxerol (9),… read more here.
Keywords: ursolic acid; coula edulis; leaves coula; antibacterial activities ... See more keywords
Discovery of putative inhibitors against main drivers of SARS-CoV-2 infection: Insight from quantum mechanical evaluation and molecular modeling
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.964446
Abstract: SARS-CoV-2 triggered a worldwide medical crisis, affecting the world’s social, emotional, physical, and economic equilibrium. However, treatment choices and targets for finding a solution to COVID-19’s threat are becoming limited. A viable approach to combating… read more here.
Keywords: covid; drivers sars; main drivers; lead compounds ... See more keywords
Heteroaryl-Ethylenes as New Lead Compounds in the Fight against High Priority Bacterial Strains
Sign Up to like & getrecommendations! Published in 2021 at "Antibiotics"
DOI: 10.3390/antibiotics10091034
Abstract: The widespread use of antibiotics has led to a gradual increase in drug-resistant bacterial infections, which severely weakens the clinical efficacy of antibacterial therapies. In recent decades, stilbenes aroused great interest because of their high… read more here.
Keywords: ethylenes new; heteroaryl ethylenes; new lead; lead compounds ... See more keywords
AI-Aided Design of Novel Targeted Covalent Inhibitors against SARS-CoV-2
Sign Up to like & getrecommendations! Published in 2022 at "Biomolecules"
DOI: 10.3390/biom12060746
Abstract: The drug repurposing of known approved drugs (e.g., lopinavir/ritonavir) has failed to treat SARS-CoV-2-infected patients. Therefore, it is important to generate new chemical entities against this virus. As a critical enzyme in the lifecycle of… read more here.
Keywords: aided design; design; design novel; lead compounds ... See more keywords
In Silico Identification of Lead Compounds for Pseudomonas Aeruginosa PqsA Enzyme: Computational Study to Block Biofilm Formation
Sign Up to like & getrecommendations! Published in 2023 at "Biomedicines"
DOI: 10.3390/biomedicines11030961
Abstract: Pseudomonas aeruginosa is an opportunistic Gram-negative bacterium implicated in acute and chronic nosocomial infections and a leading cause of patient mortality. Pseudomonas aeruginosa infections are frequently associated with the development of biofilms, which give the… read more here.
Keywords: pseudomonas aeruginosa; virtual screening; pqsa enzyme; block ... See more keywords