Lithium is now a widely used drug in psychiatry and is the most preferred agent in the prophylaxis of affective disorder. However, about 30-40% of patients do not respond to Lithium. Addition of carbamazepine may be helpful in such cases, where it acts synergistically with Lithium (Forrest 1982, Lipinski et al 1982, Desai et al 1983). We also tried this combination in a case of affective disord...

Objetivo: avaliar o perfil de interações entre os flavonoides frente às proteínas-chave da infecção pelo SARS-CoV-2, e modo secundário, objetivou-se analisar as propriedades destes constituintes químicos à Regra Lipinski como potenciais candidatos a fármacos. Metodologia: Este estudo caracteriza-se do tipo quantitativo descritivo caráter experimental, através métodos computacionais, onde foram ...

Listeriosis is considered as an important public health issue. Sortase A (srtA) is an enzyme with catalytic role in L. monocytogenes that breaks the junction between threonine and glycine in the LPXTG motif (a key motif in internalin A (InlA) that plays an important role in listeriosis). Inactivation of srtA was shown to inhibit anchoring of the invasion protein InIA. This is in addition to inh...

Heliannuols are sesquiterpenes lactone compounds considered to have anticancer activity on the brain cancer. Cancer cell growth is related overexpression of Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) as a pro-angiogenic pathway, which becomes main factor angiogenesis and progression. This research aims predict anti-angiogenic, toxicity, physicochemical properties heliannuols. Physi...

Com o propósito de aumentar a atividade anticâncer demonstrada anteriormente pelas 1-fenilssubstituído-3-(2-tioxo-1,3,4-oxadiazol-5-il) b-carbolinas 1a-c, neste trabalho foram realizadas a síntese e a avaliação in vitro da atividade antitumoral de novas bases de Mannich 2-7(a-c), derivadas da introdução de diferentes grupos alquilamino(metil) na unidade 1,3,4-oxadiazol de 1a-c. Os derivados 1a-...

The compounds produced by a living organism are most commonly as medicinal agents and starting materials for the preparation of new semi-synthetic derivatives. One of the largest groups of natural compounds consists of products containing a 1,4-benzoquinone subunit. This fragment occurs in three enediyne antibiotics, dynemicin A, deoxydynemicin A, and uncilamicin, which exhibit high biological ...

Novel series of spiro[(2H,3H)-quinazoline-2,1'-cyclohexane] derivatives (I-XVI) were synthesized and biologically evaluated as cytotoxic agents against human breast carcinoma cell lines (MCF-7) using doxorubicin as a reference drug. Most of the tested compounds displayed promising cytotoxic activity, especially derivatives V, VIb and XIb. The most active compounds were docked into the PARP-1 en...

Multiple Sclerosis (MS) is a chronic autoimmune disorder affecting the Central Nervous System (CNS) through inflammation, demyelination and neurodegeneration. Sphingosine-1-phosphate receptor (S1PR1) modulators have been approved for the management of MS. Phosphorylated fingolimod mimics endogenous sphingosine-1-phosphate (S1P), a bioactive lipid that regulates remyelination and cell injury. Am...

MMSinc is a database of commercially available compounds. It currently contains over 4 million /non-redundant/ chemical compounds in 3D format. The whole database was studied in term of uniqueness, diversity, frameworks, chemical reactivity, drug-like and lead-like properties. There are more than 175.000 frameworks in our database. There are 3.89 millions (98%) of drug-like molecules among whic...

The neuraminidase (NA) of the influenza virus is the target of antiviral drug, oseltamivir. Recently, cases are reported that Influenza virus becoming resistant to oseltamivir, necessitating the development of new long-acting antiviral compounds. Most importantly, H274Y mutation in neuraminidase exhibits high levels of resistance to oseltamivir. In this report, a novel class of lead molecule wi...