Poly [ADP-ribose] polymerase 1 (PARP-1) Targeted Library

PARP1 is a cytonuclease present in eukaryotic cells that catalyzes polyADP ribosylation, and the polyADP ribosanization in which he is involved is one of the important post-translational modifications of proteins in eukaryotic cells. PARP1 is often used as a "sensor" for DNA strand breaks. It has been proven that there is a correlation between high PARP1 expression and treatment-resistance of tumors. Increased PARP1 expression can be observed in melanoma, breast cancer, lung cancer, and other neoplastic diseases. Therefore, PARP1 inhibitors can be utilized as standalone, potent agents against tumors with broken DNA repair mechanisms and are one of the promising molecular targets for the discovery of antitumor drugs.

Aiming to find PARP1 inhibitors as antitumor agents, BOC Sciences can produce a PARP1 targeted library to screen out antitumor drugs.

Figure 1. Mechanism of activation and regulation of PARP-1. (Antolin, A. 2014)

Library Design

At BOC Sciences, our scientists have established a high-throughput virtual screening method with docking approach to generate this library:

1. A receptor-based virtual screening workflow is developed based on X-ray data for the complexes with a 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)pht halazin-1(2H)-one derivatives by employing Schrödinger software
2. The compounds in the HTS compound collection have been pre-filtered using BOC Sciences' internal filters and then docked at the active site: 7KK4
3. Finally, 1,397 potential PARP-1 inhibitors selected with computational chemistry and virtual screening techniques are generated successfully

Poly [ADP-ribose] polymerase 1 (PARP-1) Targeted Library Characteristics

• No PAINS or toxic substances/unwanted functions: filtered by strict ‘Ro5-like’ physicochemical and most stringent in-house structural filters
• Bioactivity and safety confirmed by preclinical studies and clinical trials
• Structural diversity, medicinal activity, and cellular penetration
• Structural document, IC₅₀, and other chemical and biological data are provided
• All compounds are continually updated
• All of these compounds with Tanimoto index ≥ 0.85
• Compound cherry-picking service is provided

What We Deliver

• Delivered within 2 weeks in any customer-preferred format
• Powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates
• All compounds have a minimum purity of 90% assessed by ¹H NMR and HPLC
• Analytical data is provided

BOC Sciences provides professional, rapid and high-quality services of Poly [ADP-ribose] polymerase 1 (PARP-1) Targeted Library design at competitive prices for global customers. Personalized and customized services of Poly [ADP-ribose] polymerase 1 (PARP-1) Targeted Library design can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!