Alharbi Ahmed, Alshaghdali Khalid, Saeed Amir
Collage of Applied Medical Sciences, Department of Laboratory Sciences, University of Hail, Hail, Kingdom of Saudi Arabia.
Department of Medical Microbiology, Faculty of Medical Laboratory Sciences, University of Medical Sciences & Technology, Khartoum, Sudan.
Bioinformation. 2020 Oct 31;16(10):736-741. doi: 10.6026/97320630016736. eCollection 2020.
Reverse Transcriptase (RT) inhibitors are highly promising agents for use as an effective anti-retroviral therapy (HAART) which is typically a combination of three or four antiretroviral drugs. We used direct drug design approach to discover new chemical entities for the target protein. The validated template of the protein targeting reverse transcriptase PDB ID 1JKH was extracted for three sites hydrophobic, steric, and electronic parameters explain the interactions at the active site by the inhibitors. We used the Zinc library of compounds to explore the possible leads for HAART through RT inhibition. We report 12 new chemical entities with possible activity against the targeted viral protein. These leads will provide new therapeutic means in antiretroviral therapy.
逆转录酶（RT）抑制剂是极具潜力的药物，可用作高效抗逆转录病毒疗法（HAART），该疗法通常是三种或四种抗逆转录病毒药物的组合。我们采用直接药物设计方法来发现针对目标蛋白的新化学实体。提取了靶向逆转录酶的蛋白质（PDB ID 1JKH）的经过验证的模板，用于三个位点——疏水、空间和电子参数，以解释抑制剂在活性位点的相互作用。我们利用化合物的锌库通过抑制RT来探索HAART的可能先导物。我们报告了12种对靶向病毒蛋白可能具有活性的新化学实体。这些先导物将为抗逆转录病毒疗法提供新的治疗手段。
