Abstract New derivatives 6a–m with benzimidazole–indole–amide scaffold were developed, synthesized, and assessed for potential inhibitory effects on α‐glucosidase and acetylcholinesterase (AChE). These compounds were synthesized by various amine derivatives. With the exception of two compounds, the α‐glucosidase inhibitory activities of the title derivatives were more than that of the positive control acarbose. Moreover, the anti‐AChE activity of these compounds, with the exception of one compound, was better than that of tacrine (standard inhibitor). The most potent compound against α‐glucosidase was 3‐methylphenyl derivative 6i and the most potent compound against AChE was 3,4‐dimethoxyphenethyl derivative 6m . All the synthesized compounds were placed in the active sites of α‐glucosidase and AChE by in silico docking method and the obtained binding energies were approximately in agreement with the in vitro observed data. Interaction modes of the most potent compounds 6i and 6m demonstrated that these compounds interacted with important residues of their target enzymes. Molecular dynamics simulation was conducted specifically on compound 6i in complex with α‐glucosidase to obtain deeper insights into the behavior of this molecule. Furthermore, in silico pharmacokinetic and toxicity studies on the most potent compound predicted that these compounds have good profiles in terms of oral absorption and toxicity.

Narges Naimi

Somaye Karimian

Navid Dastyafteh

Mild Noori

Maryam Mohammadi‐Khanaposhtani

Armin Dadgar

Bagher Larijani

Vahid Lotfi

İlhami Çelik

Aydın Aktaş

Nastaran Sadeghian

Parham Taslimi

Mohammad Mahdavi

Archiv der Pharmazie

ARCHIV DER PHARMAZIE - CHEMISTRY IN LIFE SCIENCES 是一份致力于药物和药物化学各个领域研究和开发的国际期刊。重点放在将合成有机化学、结构生物学、分子建模、生物有机化学、天然产物化学、生物化学或分析方法与生物活性等药物或医学方面相结合的论文。该期刊的重点是原创研究论文，但也欢迎其他具有科学价值的贡献（例如评论、小型评论、亮点、专题讨论会贡献、讨论和论文）。

ARCHIV DER PHARMAZIE - CHEMISTRY IN LIFE SCIENCES is an international journal dedicated to research and development in all areas of pharmaceuticals and pharmaceutical chemistry. The focus is on papers that integrate synthetic organic chemistry, structural biology, molecular modeling, bioorganic chemistry, natural product chemistry, biochemistry, or analytical methods with bioactivity related to drugs or medicine. The journal primarily publishes original research articles but also welcomes other scientifically valuable contributions, such as reviews, mini-reviews, highlights, contributions to special discussions, discussions, and papers.

《ARCHIV DER PHARMAZIE - CHEMISTRY IN LIFE SCIENCES》是一份国际期刊，专注于药物和药物化学的各个研究领域。期刊的重点在于将合成有机化学、结构生物学、分子建模、生物有机化学、天然产物化学、生物化学及分析方法与药物或医学相关的生物活性相结合。该期刊主要发表原创研究论文，同时也欢迎其他具有科学价值的贡献，如评论、小型评论、亮点、专题讨论会贡献、讨论和论文。

New benzimidazole–indole–amide derivatives as potent α‐glucosidase and acetylcholinesterase inhibitors

新型苯并咪唑-吲哚-酰胺衍生物作为强效α-葡萄糖苷酶和乙酰胆碱酯酶抑制剂

Category	Quartile
医学	3
医学, 化学综合	2
医学, 药学	2
医学, 药物化学	3

New benzimidazole–indole–amide derivatives as potent α‐glucosidase and acetylcholinesterase inhibitors

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Journal Info

Category	Quartile
PHARMACOLOGY & PHARMACY	1