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All Journal Indonesian Journal of Chemistry
Saipul Maulana
Department of Pharmaceutical Science, Faculty of Pharmacy, Airlangga University, Surabaya 60115, Indonesia
Chemical Engineering, Chemistry & Bioengineering Chemistry

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Synthesis and Antidiabetic Evaluation of N’-Benzylidenebenzohydrazide Derivatives by In Silico Studies Yusuf Syaril Alam; Pratiwi Pudjiastuti; Saipul Maulana; Nur Rahmayanti Afifah; Fahimah Martak; Arif Fadlan; Tutik Sri Wahyuni; Syukri Arief
Indonesian Journal of Chemistry Vol 23, No 4 (2023)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.82073

Abstract

Two new of N’-benzylidenebenzohydrazide (NBB) derivatives were successfully synthesized and yielded 50–58%. FTIR, ESI-MS, 1H-NMR and 13C-NMR were used to investigate the characteristic of NBB derivates. The structure and relationship of NBB derivatives into α-glucosidase and α-amylase as good targets for diabetes treatment were evaluated using in silico screening. Molecular Mechanics-Poisson Boltzmann/Generalized Born Surface Area (MM-PB/GBSA) was used to calculate the free binding energy (ΔGbind (MM-GBSA)) of NBB to α-glucosidase and α-amylase receptors showed that the results of −0.45 and −20.79 kcal/mol respectively. In the ortho position, NBB derivatives exhibited electron donating groups (EDG like -OCH3, -OH and -Cl with binding free energies of −21.94, −6.71 and 21.94, respectively, and acarbose, a native ligand energy of 32.62 kcal/mol. In addition, the binding free energy of N-2-(-OCH3, -OH and -Cl)-NBB to the α-amylase receptor showed the number of −39.33, −43.96, −42.81, respectively and −46.51 kcal/mol in comparing with a native ligand. As a result, it was found that all the NBB derivatives were able to interact with several amino acids in the α-glucosidase cavity as well as the native ones, including Ala281, Asp282, and Asp616.  NBB and native ligand showed similar interaction between α-amylase with Gly110 amino acid residue.
Co-Authors Fadlan, Arif Fahimah Martak Nur Rahmayanti Afifah Pratiwi Pudjiastuti Syukri Arief Tutik Sri Wahyuni Yusuf Syaril Alam