3D QSAR and Pharmacophore Modelling of Selected Benzimidazole Derivatives as Factor IXa Inhibitors

Kumbhar, Santosh S.; Choudhari, Prafulla B.; Bhatia, Meenakshi

doi:10.4172/pharmaceutical-sciences.1000295

Cited by 4 publications

(3 citation statements)

References 11 publications

(13 reference statements)

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“…Factor IXa (fIXa), an important coagulation factor, is a useful target for developing potent and selective antithrombotic agents. A research involving pharmacophore modelling of a new series of benzimidazole analogues presented the chemical features necessary for designing fIXa inhibitors and showed that benzimidazole derivatives have the potential to be developed into effective antithrombotic agents ( Kumbhar et al, 2017 ). Compound 446 was found to be the most active compound from the series, indicated by fIXa binding affinity (K i ) value of 0.016 µM.…”

Section: Biological Activitiesmentioning

confidence: 99%

A Comprehensive Account on Recent Progress in Pharmacological Activities of Benzimidazole Derivatives

et al. 2021

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Nowadays, nitrogenous heterocyclic molecules have attracted a great deal of interest among medicinal chemists. Among these potential heterocyclic drugs, benzimidazole scaffolds are considerably prevalent. Due to their isostructural pharmacophore of naturally occurring active biomolecules, benzimidazole derivatives have significant importance as chemotherapeutic agents in diverse clinical conditions. Researchers have synthesized plenty of benzimidazole derivatives in the last decades, amidst a large share of these compounds exerted excellent bioactivity against many ailments with outstanding bioavailability, safety, and stability profiles. In this comprehensive review, we have summarized the bioactivity of the benzimidazole derivatives reported in recent literature (2012–2021) with their available structure-activity relationship. Compounds bearing benzimidazole nucleus possess broad-spectrum pharmacological properties ranging from common antibacterial effects to the world’s most virulent diseases. Several promising therapeutic candidates are undergoing human trials, and some of these are going to be approved for clinical use. However, notable challenges, such as drug resistance, costly and tedious synthetic methods, little structural information of receptors, lack of advanced software, and so on, are still viable to be overcome for further research.

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Section: Biological Activitiesmentioning

confidence: 99%

A Comprehensive Account on Recent Progress in Pharmacological Activities of Benzimidazole Derivatives

et al. 2021

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“…Astemizole-related compounds demonstrated anti-prion activity for the treatment of Creutzfeldt–Jakob disease, while albendazole compounds are currently used as medication for the treatment of a variety of parasitic worm infestations. Additionally, benzimidazoles treat mitochondrial dysfunction in Alzheimer’s disease [ 22 ], possess neurotropic, psychoactive, analgesic effects [ 23 ], anticoagulant proprieties [ 24 ] and are efficient agents in Diabetes mellitus [ 25 ]. Additionally, pyrazole compounds possess a diversity of biological activities as analgesic [ 26 , 27 , 28 ], anticonvulsivant [ 29 , 30 ], antitumor [ 31 , 32 , 33 , 34 ], antidiabetic [ 35 , 36 ], antimicrobial [ 37 , 38 , 39 , 40 , 41 , 42 , 43 ], antipyretic [ 44 , 45 ], antiviral [ 46 , 47 ], antimalarial [ 48 , 49 ], local anesthetic [ 50 ] and so forth.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Antimicrobial Benzimidazole–Pyrazole Compounds and Their Biological Activities

Marinescu

2021

Antibiotics

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The synthesis of new compounds with antimicrobial and antiviral properties is a central objective today in the context of the COVID-19 pandemic. Benzimidazole and pyrazole compounds have remarkable biological properties, such as antimicrobial, antiviral, antitumor, analgesic, anti-inflammatory, anti-Alzheimer’s, antiulcer, antidiabetic. Moreover, recent literature mentions the syntheses and antimicrobial properties of some benzimidazole–pyrazole hybrids, as well as other biological properties thereof. In this review, we aim to review the methods of synthesis of these hybrids, the antimicrobial activities of the compounds, their correlation with various groups present on the molecule, as well as their pharmaceutical properties.

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“…Astemizole-related compounds demonstrated anti-prion activity for treatment of Creutzfeldt-Jakob disease, while albendazole compounds are currently used as medication for the treatment of a variety of parasitic worm infestations. Benzimidazoles treat mitochondrial dysfunction in Alzheimer disease [45], possess neurotropic, psychoactive, analgesic effects [46], anticoagulant proprieties [47] and are efficient agents in diabetes mellitus [48]. Benzimidazole derivatives were reported as potential EGFR and erbB2 inhibitors [49,50], DNA/RNA binding ligands [51,52] and antiquorum-sensing agents [53].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, density functional theory study and in vitro antimicrobial evaluation of new benzimidazole Mannich bases

et al. 2020

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The tri-component synthesis of novel chiral benzimidazole Mannich bases, by reaction between benzimidazole, aqueous 30% formaldehyde and an amine, the biological evaluation and DFT studies of the new compounds are reported here. The 1 H-NMR, 13 C-NMR, FTIR spectra and elemental analysis confirm the structures of the new compounds. All synthesized compounds were screened by qualitative and quantitative methods for their in vitro antibacterial activity against 4 bacterial strains. DFT studies were accomplished using GAMESS 2012 software and HOMO-LUMO analysis allowed the calculation of electronic and structural parameters of the chiral Mannich bases. The geometry of 1-methylpiperazine, the cumulated Mullikan atomic charges of the two heteroatoms and of the methyl, and the value of the global electrophilicity index (ω = 0.0527) of the M-1 molecule is correlated with its good antimicrobial activity. It was found that the presence of saturated heterocycles from the amine molecule, 1-methyl piperazine and morpholine, respectively, contributes to an increased biological activity, compared to aromatic amino analogs, diphenylamino-, 4-nitroamino-and 4-aminobenzoic acid. The planarity of the molecules, specific bond lengths and localization of HOMO-LUMO orbitals is responsible for the best biological activities of the compounds.

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3D QSAR and Pharmacophore Modelling of Selected Benzimidazole Derivatives as Factor IXa Inhibitors

Cited by 4 publications

References 11 publications

A Comprehensive Account on Recent Progress in Pharmacological Activities of Benzimidazole Derivatives

A Comprehensive Account on Recent Progress in Pharmacological Activities of Benzimidazole Derivatives

Synthesis of Antimicrobial Benzimidazole–Pyrazole Compounds and Their Biological Activities

Synthesis, density functional theory study and in vitro antimicrobial evaluation of new benzimidazole Mannich bases

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