Search results for "relationship"

A comparative evaluation between cheiloscopic patterns and the permanent molar relationships to predict the future malocclusions

2019

Background To assess the correlation between different cheiloscopic patterns with the permanent molar relationships. Material and methods 300 children who are 14-16 years old with completely erupted 2nd permanent molars upto occlusal table were recruited and the pattern of molar terminal plane was recorded in the proforma. Lip prints of these subjects were recorded with lipstick-cellophane method and middle 10mm of lower lip was analysed for the lip print pattern as suggested by Sivapathasundharam et al. The pattern were classified based on Tsuchihashi and Suzuki classification. Results Type II (branched) pattern was the most predominant cheiloscopic pattern. The predominant patterns which …

Design and Synthesis of Novel 1,3-Thiazole and 2-Hydrazinyl-1,3-Thiazole Derivatives as Anti-

2019

In the context of there being a limited number of clinically approved drugs for the treatment of Candida sp.-based infections, along with the rapid development of resistance to the existing antifungals, two novel series of 4-phenyl-1,3-thiazole and 2-hydrazinyl-4-phenyl-1,3-thiazole derivatives were synthesized and tested in vitro for their anti-Candida potential. Two compounds (7a and 7e) showed promising inhibitory activity against the pathogenic C. albicans strain, exhibiting substantially lower MIC values (7.81 μg/mL and 3.9 μg/mL, respectively) as compared with the reference drug fluconazole (15.62 μg/mL). Their anti-Candida activity is also supported by molecular docking studies, usin…

Binding Sites for Neurotoxins and Cholinergic Ligands in Peripheral and Neuronal Nicotinic Receptors Studies with Synthetic Receptor Sequencesa

1995

Chemistry Explained by Topology: An Alternative Approach

2011

Molecular topology can be considered an application of graph theory in which the molecular structure is characterized through a set of graph-theoretical descriptors called topological indices. Molecular topology has found applications in many different fields, particularly in biology, chemistry, and pharmacology. The first topological index was introduced by H. Wiener in 1947 [1]. Although its very first application was the prediction of the boiling points of the alkanes, the Wiener index has demonstrated since then a predictive capability far beyond that. Along with the Wiener index, in this paper we focus on a few pioneering topological indices, just to illustrate the connection between p…

Topological Approach to Drug Design

1995

In this paper we demonstrated that by an adequate combination of different topological indices it is possible to select and design new active compounds in different therapeutical scopes, with a very high efficiency level. Particularly successful in the search of new "lead drugs", the results show the surprising ability of the topological methods to describe molecular structures.

Water-Assisted Alkaline Hydrolysis of Monobactams: A Theoretical Study

2002

A theoretical study of the water-assisted alkaline hydrolysis of 2-azetidinone, 3-formylamino-2-azetidinone and 3-formylamino-2-azetidine-1-sulfonate ion is carried out at the B3LYP/6-31+G* level. The effect of bulk solvent is taken into account using the PCM solvation model while specific solvent effects are represented by the inclusion of an ancillary water molecule along the reaction profile. The calculated free energy barriers in solution are in reasonable agreement with experimental values. The observed substituent effects due to the presence of the 3-formylamino and the SO(3) groups attached to the beta-lactam ring are crucial factors determining the hydrolysis of monobactam antibioti…

Aromatic abietane diterpenoids: their biological activity and synthesis

2015

Covering: 1980s–2014 In this study, the biological properties of natural abietane-type diterpenoids with an aromatic C ring are reviewed. An overview of the synthetic studies of this group of abietanes, including dehydroabietic acid, callitrisic acid and ferruginol, is presented. The review contains about 160 references.

Information entropy-based classification of triterpenoids and steroids from Ganoderma

2015

Abstract A set of 71 triterpenoid and steroid compounds from Ganoderma were periodically classified using a procedure based on information entropy with artificial intelligence. Six features were used in hierarchical order to classify the triterpenoids and steroids structurally. The phytochemicals belonging to the same group in the periodic table present similar antioxidant activity, and those compounds belonging to the same period exhibit maximum resemblance. The periodic classification is related to the experimental bioactivity and antioxidant potency data that are available in the literature: a steroid with a three-ketone group conjugated with two carbon–carbon double bonds in the right s…

Low molecular chemistry and its effect on macromole chemistry

1965

Predicting Skin Permeability by Means of Computational Approaches: Reliability and Caveats in Pharmaceutical Studies

2019

The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters. Therefore, it is not surprising that permeability of many different compounds has been measured through several in vitro and in vivo techniques. Moreover, many different in silico approaches have been used to identify the correlation between the structure of the permeants and their permeability, to reproduce the skin behavior, and to predict the ability of specific chemicals to permeate this barrier. A significant number of issues, like interlaboratory variability, experim…