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ABSTRACT:
Benzimidazole and its derivatives are used in organic synthesis and vermicides or fungicides as they inhibit the action of certain microorganisms. The molecules to be analysed were aligned on an appropriate template, which is considered to be common substructure. The protein structure of PDB name along with their inhibitor was retrieved from RCSB Protein Data Bank (PDB entry code: 6T1O). The protein structure were subjected to energy minimization and charge calculation (AMBER7FF99), docking score of compounds on 6T1O PDB describe the ligand interaction. Virtual library of benzimidazoles derivatives to find lead structures to test against C. albicans. Twenty compounds were designed in which heterocyclic ring is substituted at NH group of Substituted ortho-phenylenediamine moiety while some compound also bearing chloro and nitro group on para position of aromatic ring.
KEYWORDS: Benzimidazole, PDB 6T1O, fungicides, Q-SAR and Docking.
INTRODUCTION:
A crystalline compound benzimidazole (C7H6N2) is used in organic synthesis and inhibits the growth of certain micro-organism. This compound is bicyclic in nature which consists of the fusion of benzene and imidazole1 Nowadays is a moiety of choice which possesses many pharmacological properties. The most prominent benzimidazole compound in nature is N-ribosyldimethylbenzimidazole2 which serves as an axial ligand for cobalt in vitamin B12. Benzimidazole, in an extension of the well-elaborated imidazole system, has been used as carbon skeletons for N-heterocyclic carbenes.3
Physical properties of Benzimidazole:
The melting point of benzimidazole is 170°C. It will be noted that the introduction of a substituent into the 1position in general lowers the melting point.
This appears to be due to the fact that benzimidazoles containing hydrogen in the 1- position are associated.4 Benzimidazoles with the imide nitrogen (i.e., hydrogen in the 1-position) are usually more soluble in polar solvents and less soluble in organic solvents.
Conversely, the introduction of polar groupings into the molecule increases solubility in polar solvents; thus, 2aminobenzimidazole is soluble in water.5
QSAR:
Quantitative structure-activity and relationships, often simply known as QSAR, is an analytical application that can be used to interpret the quantitative relationship between the biological activities of a particular molecule and its structure. It is considered a major method of chemical researching all over the world today and is frequently used in agricultural, biological,...
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