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A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: outcomes of in silico studies supported by experimental results.
A computational (virtual) screening test to identify potential trichomonacidals has been developed. Molecular structures of trichomonacidal and non-trichomonacidal drugs were represented usingExpand
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A computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices.
Computational approaches are developed to design or rationally select, from structural databases, new lead trichomonacidal compounds. First, a data set of 111 compounds was split (design) intoExpand
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Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds
We use non-stochastic and stochastic bond-based linear indices, TOMOCOMD-CARDD molecular descriptors, and linear discriminant analysis to discover novel trichomonacidal chemicals. Expand
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Predicting antitrichomonal activity: a computational screening using atom-based bilinear indices and experimental proofs.
Existing Trichomonas vaginalis therapies are out of reach for most trichomoniasis people in developing countries and, where available, they are limited by their toxicity (mainly in pregnant women)Expand
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Discovery of Novel Trichomonacidals Using LDA‐Driven QSAR Models and Bond‐Based Bilinear Indices as Molecular Descriptors
Few years ago, the World Health Organization estimated the number of adults with trichomoniasis at 170 million worldwide, more than the combined numbers for gonorrhea, syphilis, and chlamydia. ToExpand
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Transformation of schiff bases derived from alpha‐naphthaldehyde. Synthesis, spectral data and biological activity of new‐3‐aryl‐2‐(α‐naphtyl)‐4‐thiazolidinones and
New N-aryl substituted 2-(α-naphthyl)-4-thiazolidinones were prepared by the cyclocondensation of α-mercaptoacetic acid and corresponding N-(α-naphthyliden)anilines. The same starting materials wereExpand
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Synthesis and Antiparasitic Properties of New 4‐N‐Benzylamino‐4‐Hetarylbut‐1‐enes
New derivatives of 4‐N‐benzylamino‐4‐hetarylbut‐1‐ene containing a pyridyl nucleus were synthesized from benzylamines and pyridine aldehydes. N‐oxide derivatives were obtained from theseExpand
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Quick Access to Potential Trichomonacidals through Bond Linear Indices-Trained Ligand-Based virtual Screening Models
Trichomonas vaginalis (Tv) is the causative agent of the most common, nonviral, sexually transmitted disease in women and men world-wide. Since 1959 metronidazole (MTZ) has been the drug of choice inExpand
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Absolute configuration by vibrational circular dichroism of anti-inflammatory macrolide briarane diterpenoids from the Gorgonian Briareum asbestinum
The four new briarane diterpenoids 2-butyryloxybriarane B-3 ( 2 ), 9-acetylbriarenolide S ( 3 ), briarenolide W ( 4 ), and 12-isobriarenolide P ( 5 ), along with briarane B-3 ( 1 ) and the five knownExpand