Decoding Structural Dynamics: Pharmacophore-Guided Design of Hsp90 Alpha Inhibitors for Improved Anti-Cancer Activity

EasyChair Preprint no. 11593

Abstract

This study delves into the realm of anti-cancer drug design by employing pharmacophore-based methodologies targeting Hsp90 alpha inhibitors. In the relentless pursuit of effective cancer therapeutics, chemotherapy stands as a primary option despite its associated side effects. To address this, researchers seek drugs with heightened efficacy and reduced toxicity. The focus here is on Hsp90 (heat shock protein 90), a crucial element in maintaining stability for various cancer-related proteins within diverse cancer cell types. This study employs pharmacophore modeling to identify essential features for developing potent Hsp90 inhibitors, thus aiding in the creation of anti-cancer drugs. The pharmacophoric pattern derived from this approach incorporates lipophilic, H-bond donors, and acceptors with specific correlations. By utilizing a consensus pharmacophore modeling approach, the study provides insights crucial for the development of therapeutic candidates targeting Hsp90 alpha. The structural features uncovered, including lipophilic regions, H-bond acceptors, and donors, offer valuable guidance for drug discovery optimization, emphasizing the importance of a balanced distribution of these elements for achieving a high activity profile.

Keyphrases: Anti-cancer drug design, Hsp90 alpha inhibitors, Pharmacophore modeling

@Booklet{EasyChair:11593,
  author = {Kurez Oroy and Michael Reynolds},
  title = {Decoding Structural Dynamics: Pharmacophore-Guided Design of Hsp90 Alpha Inhibitors for Improved Anti-Cancer Activity},
  howpublished = {EasyChair Preprint no. 11593},

  year = {EasyChair, 2023}}