Record Details


Field	Value

Title	Compatibility of benzimidazole and benzothiazole derivatives towards poly-A.poly-T DNA

Creator	Sur, Souvik Khan, Uzma

Subject	Benzimidazole Benzothiazole AT-rich DNA Thermal denaturation Molecular Docking Molecular Dynamics simulation

Description	65-71 Benzimidazole (BNIMZ) and benzothiazole (BNTZA) based compounds are studied to understand their binding features with poly-A.poly-T DNA sequence and their mode of binding is also explored. According to thermal denaturation data, BNTZA slightly favors DNA stability with a 2.9°C advantage over BNIMZ. The DNA conformational stability of the BDNA form was recorded with and without ligands by circular dichroism. The estimated docking scores support the findings from the UV denaturation investigation, and we observed that BNTZA had a higher docking score than BNIMZ. With the help of 50 ns MD simulations, additional conformational analyses have been performed. Both compounds effectively bind to the minor-grooves of AT-rich DNA sequence with a favorable binding free energy in accordance with the RMSD analysis, and pucker distribution of deoxyribose sugars. Future oligonucleotide therapies may be benefited because of the current discovery.

Date	2024-01-23T10:01:38Z 2024-01-23T10:01:38Z 2024-01

Type	Article

Identifier	2583-1321 (Online); 0019-5103 (Print) http://nopr.niscpr.res.in/handle/123456789/63220 https://doi.org/10.56042/ijc.v63i1.3936

Language	en

Publisher	NIScPR-CSIR, India

Source	IJC Vol.63(01) [Jan 2024]

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