In silico Exploration of the Therapeutic Potential of Alkaloids as Anti-infective Agents

IF 1.2 4区医学 Q4 CHEMISTRY, MEDICINAL

Letters in Drug Design & Discovery Pub Date : 2024-01-25 DOI:10.2174/0115701808276535231212071700

Nidhi Rani, Randhir Singh, Praveen Kumar, Aditiya Walia

引用次数: 0

Abstract

Background: Alkaloids are important phytoconstituents obtained from various plant sources. Methods: The main objective of the study was to evaluate the anti-infective potential of alkaloids against 14α-demethylase, transpeptidase, and omicron spike protein using molecular docking studies. The potential constituents were identified and an ADMET study was performed. Results: The study concluded that reserpine and tubocurarine exhibited potential activity against the three tested enzymes with good ADMET profile. Conclusion: Reserpine and tubocurarine can further be explored to attain new candidates as antiinfective agents.

查看原文本刊更多论文

生物碱作为抗感染药物的治疗潜力的硅学探索

背景：生物碱是从各种植物中提取的重要植物成分。研究方法本研究的主要目的是利用分子对接研究评估生物碱对 14α-脱甲基酶、转肽酶和奥米克穗蛋白的抗感染潜力。确定了潜在的成分，并进行了 ADMET 研究。研究结果研究得出的结论是，瑞香素和土茯苓对三种受测酶具有潜在的活性，并具有良好的 ADMET 特征。结论可进一步探索瑞瑟平和管果碱，以获得新的候选抗感染药物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Letters in Drug Design & Discovery 医学-医药化学

CiteScore

1.80

自引率

10.00%

发文量

245

审稿时长

3 months

期刊介绍： Aims & Scope Letters in Drug Design & Discovery publishes letters, mini-reviews, highlights and guest edited thematic issues in all areas of rational drug design and discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. The emphasis is on publishing quality papers very rapidly by taking full advantage of latest Internet technology for both submission and review of manuscripts. The online journal is an essential reading to all pharmaceutical scientists involved in research in drug design and discovery.