Molecular Docking Q-SAR Studies of Benzimidazole as Antifungal Nucleus

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.

Study on the host–guest complex of dicyclohexanocucurbit[6]uril and 2-phenylbenzimidazole, and its recognition effect toward Fe 3+

“…CyH 2 Q [6] was added to deuterated water containing a certain amount of deuterated hydrochloric acid to prepare a solution with a concentration of 1.0 × 10 -3 mol l -1 ( pH = 1). Fifty microlitres of this solution and 450 µl of deuterium chloride solution was loaded into an 1 H NMR tube and a certain amount of 2phenylbenzimidazole (n(G)/n(CyH 2 Q[6]) = 0.2, 0.4, 0.6, …) was added in sequence and the 1 HNMR spectrum recorded at 293 K.…”

“…Benzimidazole derivatives and metal complexes exhibit good biological activity. Benzimidazole and its derivatives containing an imidazole ring have important medicinal value and have important applications as anti-fungal, anti-rheumatic, deworming, analgesic, anti-inflammatory and anti-cancer agents, among others [6][7][8][9][10][11][12][13]. Fe 3+ is widely distributed in nature and is one of the indispensable trace elements found in the human body.…”

“…Through the efforts of some researchers, several modified cucurbit[n]urils, such as methyl-, hydroxyl-, cyclopentyl-and cyclohexyl-substituted cucurbit[n]urils have been reported [29][30][31][32][33][34][35]. Dicyclohexanocucurbit [6]uril (CyH 2 Q [6]) is a modified cucurbituril, which has made great contributions in host-guest chemistry, coordination chemistry, etc. [36][37][38][39].…”

“…Herein, CyH 2 Q [6] was selected as the host and 2-phenylbenzimidazole (G) used as the guest to study the host-guest interaction (figure 1). Nuclear magnetic resonance (NMR), ultraviolet (UV) and fluorescence spectroscopy, and single crystal X-ray diffraction were used to characterize the host-guest complex.…”

“…Regarding the study of cucurbit[nuril induced to sensing for metal ions many scientific researchers have made great efforts and have reported in related fields40,41]. Specifically, CyH 2 Q [6] with 2-phenylbenzimidazole was designed as a fluorescent probe and its ability to recognize metal ions was explored using the change in its fluorescence intensity. The results show that the fluorescent probe can selectively recognize Fe 3+ cations, which exhibit a reduced fluorescence intensity and can be used to detect the Fe 3+ concentration in a sample using the reduced fluorescence effect.…”