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Matrix metalloproteinases (MMPs) are a large family of calcium-dependent zinc-containing endopeptidases, which are responsible for the tissue remodeling and degradation of the extracellular matrix (ECM), including collagens, elastins, gelatin, matrix glycoproteins, and proteoglycan. They are regulated by hormones, growth factors, and cytokines, and are(More)
Although taxanes such as paclitaxel and docetaxel are the two most important clinically available anticancer drugs for the treatment of various cancers (including colon cancer), the success of these two drugs has been tempered by the development of various unbearable side effects as well as multi-drug resistance. Therefore, it is essential to search new(More)
In this comprehensive study on the caspase-mediated apoptosis-inducing effect of 51 substituted phenols in a murine leukemia cell line (L1210), we determined the concentrations needed to induce caspase activity by 50% (I50) and utilized these data to develop the following quantitative structure-activity relationship (QSAR) model: log 1/I50 = 1.06 B5(2) +(More)
Despite the dramatic increase in speed of synthesis and biological evaluation of new chemical entities, the number of compounds that survive the rigorous processes associated with drug development is low. Thus, an increased emphasis on thorough ADMET (absorption, distribution, metabolism, excretion and toxicity) studies based on in vitro and in silico(More)
Quinone moieties are present in many drugs such as anthracyclines, daunorubicin, doxorubicin, mitomycin, mitoxantrones and saintopin, which are used clinically in the therapy of solid cancers. The cytotoxic effects of these quinones are mainly due to the following two factors: (i) inhibition of DNA topoisomerase-II and, (ii) formation of semiquinone radical(More)
Mosquitoes are not only the cause of nuisance by their bites but also transmit deadly diseases like malaria, filariasis, yellow fever, dengue, and Japanese encephalitis. In this paper, nine QSAR models were developed using different series of organotins with respect to their larvicidal activities against Aedes aegypti and Anopheles stephensi mosquito(More)
The polarizability of a molecule, an important physical property, is currently attracting our attention particularly in the area of QSAR (quantitative structure-activity relationships) for chemical-biological interactions. Our primary focus in the present study has been upon the computational aspects by using NVE (sum of the valence electrons) as a means(More)
The microtubule-stabilizing taxanes such as paclitaxel and docetaxel are the two most important anticancer drugs currently used in clinics for the treatment of various types of cancers. However, the major common drawbacks of these two drugs are drug resistance, neurotoxicity, substrate for drug transporter P-gp, cross-resistance with other chemotherapeutic(More)
1,4-Naphthoquinones have already been recognized to possess a wide range of biological activities. We have developed quantitative structure activity relationships (QSAR) for different series of 2- or 6-substituted-5,8-dimethoxy-1,4-naphthoquinones to understand the chemical-biological interaction governing antiproliferative/cytotoxic activities against(More)