Specialists from Tencent Quantum Lab, Chinese Pharmaceutical University, and Acemapai Biotechnology have unveiled a groundbreaking new technology that harnesses quantum calculations in the drug creation process. This innovative approach covers all facets of drug development, from conceptualization to actual drug design.
Details of the research findings have been documented in the journal scientific reports.
The key feature of this new method lies in its adaptability. By combining simulations and calculations, this technique can be tailored to address a wide range of challenges, such as simulating drug interactions with target molecules, their binding process, and calculating the energy required for breaking chemical bonds within compounds.
The researchers highlight that conventional computing methods in chemistry lack the accuracy needed for complex calculations at scale. Quantum calculations, which adhere to the principles of quantum mechanics, offer a solution to this limitation.
The team showcased the efficacy of their approach through two key pharmaceutical tasks. Firstly, they examined the energy barrier required for breaking bonds in prodigiosin β-lapachon, a cancer treatment drug. The results aligned with previous data obtained through traditional methods, validating the drug’s potential for spontaneous activation within the body.
In today’s pharmaceutical landscape, prodigiosin compounds are integral to cutting-edge research as they are selectively activated in specific body areas, minimizing side effects and enhancing treatment safety and efficacy.
The second experiment revolved around Sotrasib, an anti-cancer medication that targets a specific mutation of the KRAS gene. Employing a hybrid approach that combines a quantum emulator with a quantum computer, the researchers analyzed the drug’s interaction with the mutant protein. The analysis revealed a robust covalent bond formation between Sotrasib and the mutant protein, which could account for the drug’s effectiveness.
While challenges persist in refining the accuracy of quantum calculations in pharmaceuticals, particularly in the realm of quantum computer limitations such as operation duration and errors, the potential for accurately simulating molecular interactions and forecasting drug efficacy and safety offers promising prospects for the development of superior drugs in the future.