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Metodología de química computacional rápida y rentable para descubrir nuevos hits contra el alzhéimer y cáncer


Oferta Tecnológica
Un grupo de investigación español ofrece una solución nueva en el campo de diseño y descubrimiento de fármacos contra el alzhéimer y el cáncer. Su nueva metodología de quimioinformática basada en topología molecular y software original permite dinamizar todo el proceso de identificación de componentes "hit and lead". En comparación con las técnicas actuales de diseño de fármacos asistido por computadora, esta metodología es al menos el doble de rápida y barata. Los resultados se obtienen en tan solo unas semanas. El grupo de investigación, con amplia experiencia internacional, busca empresas y centros de investigación interesados en utilizar el software mediante acuerdos de servicio.


Fast and cost-effective computational chemistry methodology to find novel hits against Alzheimer and cancer.
A Spanish research group is offering a brand-new solution in the field of drug design and discovery related to Alzheimer and cancer. Thanks to an innovative chemo-informatics methodology based on molecular topology and original software, it can boost the entire process of "hit and lead" compounds identification. The research group, who has a wide international experience, is looking for companies and research centers interested in using this software via service agreement.
A Spanish research group, with many years of experience in the field of drug discovery, has a high level of expertise in Molecular Topology (MT), a novel methodology in Computer Aided Drug Design (CADD). To understand the advantages and differences between MT methodology and conventional CADD, it is necessary to remind that drugs (usually small molecules) interact with specific receptors (usually large molecules i.e.: proteins), as a key fits into a specific lock. Consequently, the vast majority of drug design methods require a quite comprehensive knowledge of the structure of their receptor (the "lock") to find a new drug (new "key"), which may interact with it.
The MT algorithm developed by this research group, only requires information about the structure of a single "key" capable to open a given "lock" to design other novel active drugs. MT algorithm does not need information about the "lock" itself.
The main advantage is the capacity to discover new anti-Alzheimer and anti-cancer (cancer chemotherapy) "hit and leads" compounds by a direct link between chemical structure and pharmacological activity. This fact enables to avoid a previous knowledge of the mechanism of action (MOA). The MOA can be investigated later or it can even be deduced from the mathematical models themselves, which leads to considerable save of time and cost.
Using only this original methodology (with proprietary software), the research group has discovered more than 150 new "hit and lead" drugs in several areas: analgesic, antimicrobial (antibacterial, antimitotic, antiviral), nutrition (hypolipidemic and hypoglycaemic), asthma (bronchodilator), oncology (antineoplastic), infection (antimalarial) and neurology (anti-Alzheimer), some of them being in preclinical validation. Altogether, the group has published over 150 articles in high-level international journals, as well as congresses´ communications, Ph.D. direction, etc.
The methodology is based on the use of molecular (basically topological) descriptors, most of which have been introduced by this research group.
In the field of Alzheimer and the group has achieved several milestones, including eight compounds that were patented in the US and other countries, which were active in a dualistic way: A-Y-beta; Lowering and Anti-Aggregation.
On the other hand, in the field of cancer the group has achieved several milestones too, including two compounds that were patented in the US and other countries, which were active on the 60-cell line panel of NCI (National Cancer Institute-US). Particularly, the two compounds were active on non-small lung cell cancer in vivo (mice) with more efficacy and less toxicity than Cisplatin (the reference drug). Moreover, one of these compounds has also been active in pancreatic cancer.
In summary, the services offered by this research group cover the integration of several skills:
o Discovery of novel anti-Alzheimer and anti-cancer chemotherapeutic hits and leads using an "in house" software, by QSAR (Quantitative Structure-Activity Relationships) based on MT.
o Physico-chemical, ADME (Absorption Distribution Metabolism Excretion) and toxicity predictions.
o Side-effects predictions.
o High-throughput virtual screening and ex novo-design solutions to discover novel anti-Alzheimer hits and leads (including natural, synthetic or semisynthetic molecules).
o Repurposing: investigate existing drugs to treat different types of Alzheimer targets.
The research group offers computer-aided drug design services, via services agreement, for companies and research organisms interested in developing novel anti-Alzheimer therapeutics via this, new fast and cost-saving way.
Advantages and Innovations:
· Avoiding the need of previous knowledge of the mechanism of action (MOA) saving time and cost.
· The approach is reliable, fast, cost-effective and constantly optimized. In comparison with existing Computer Aided Drug Design, the methodology developed by this research group is two times faster and cheaper (by saving time). Excellent results can be obtained in a few weeks.
· Exhaustive database of potential in-house candidates. The research group has been working for decades in the field of Alzheimer and cancer. For this reason, it has an exhaustive database of potential in-house candidates for Alzheimer and cancer treatment.
Stage of Development:
Field tested/evaluated
Secret Know-how

Partner sought

Type and Role of Partner Sought:
The research group is looking for companies and research centers interested in developing new innovative anti-Alzheimer and/ or anti-cancer agents via computer aided drug design.
Type of partner sought: Pharmaceutical companies, Biotech based companies, Research centers specialized in developing new Alzheimer and/or cancer therapies. ICT companies specialized in computer aided drug design
Specific area of activity of the partner: Pharmaceutical, Biotech, Health, Chemical synthesis, e-Health and ICT-Health.
Task to be performed: Hiring the consultancy services for developing their own molecular compounds and new therapies using MT methodology of this research group.


Type and Size of Client:
Already Engaged in Trans-National Cooperation:
Languages Spoken:


Technology Keywords:
01004001 Applications for Health
06001003 Citología, cancerología, oncología
06001014 Neurología, investigación cerebral
06001015 Productos farmacéuticos / medicamentos
05001002 Química computacional y modelado