Vilya’s Post

I am delighted 🎊 to share that my research paper, titled "Exploring isoindolin-1-ones as potential CDK7 inhibitors using cheminformatic tools," has been published in the journal In Silico Pharmacology by Springer Nature.  👩💻 Read it here: DOI: 10.1007/s40203-024-00225-0 💁♀️ https://lnkd.in/ghBM49cF This paper describes my Master's thesis work. After months of hard work and multiple revisions, my first manuscript was finally published on June 4, 2024. This milestone🌈 marks my first publication as the first author. A special gratitude to my supervisors Ram sir and Saurabh sir, for their invaluable guidance and support throughout this journey. " ✍ The more we learn, the more we realize how much we don't know."  Cheminformatics plays a crucial role in modern drug discovery and development. In our study, we used cheminformatic tools to explore isoindolin-1-ones as potential CDK7 inhibitors, showcasing the power and efficiency of these technologies in advancing medical research 📈 . 💻  In Silico Pharmacology is an interdisciplinary journal 📜 focusing on computational approaches in drug design and multiscale analysis of bioactive substances. "The essence of research 📖 is the constant search for the unknown 📝 " #Research #Publication #Cheminformatics #CDK7Inhibitors #InSilicoPharmacology #MastersThesis #SustainableDevelopment #ChemicalScience

I am thrilled to share our recent publication on the 𝐜𝐨𝐦𝐩𝐮𝐭𝐞𝐫-𝐚𝐬𝐬𝐢𝐬𝐭𝐞𝐝 𝐝𝐫𝐮𝐠 𝐝𝐞𝐬𝐢𝐠𝐧 of novel covalent monoamine oxidase B inhibitors published in 𝘗𝘩𝘢𝘳𝘮𝘢𝘤𝘦𝘶𝘵𝘪𝘤𝘢𝘭𝘴 (Q1, IF = 4.3)! 💊 💻 https://lnkd.in/dfzpKnZK Monoamine oxidases (MAOs) are flavoenzymes that metabolize a range of brain neurotransmitters, whose dysregulation is closely linked to the development of various neurological disorders. This is why MAOs have been the central target in pharmacological interventions for neurodegeneration for more than 60 years. Still, existing drugs only address symptoms and not the cause of the disease, which underlines the need to develop more efficient inhibitors without adverse effects. In our study, we evaluated 25 unsubstituted organic scaffolds by docking them to MAO-B. The most promising candidates were then substituted with the inactivating propargylamine group. We tested a total of 46 propargylamines through docking and molecular dynamics simulations. The best binders were subjected to mechanistic DFT analysis, which confirmed the hydride abstraction mechanism of the covalent inhibition reaction. Our findings identified 𝐢𝐧𝐝𝐨𝐥𝐞-2-𝑵-𝐦𝐞𝐭𝐡𝐲𝐥𝐩𝐫𝐨𝐩𝐚𝐫𝐠𝐲𝐥𝐚𝐦𝐢𝐧𝐞 as significantly more potent than the clinical drug 𝐬𝐞𝐥𝐞𝐠𝐢𝐥𝐢𝐧𝐞. This was evident from its reduced kinetic requirements and improved reaction exergonicity for the inactivation reaction, along with higher binding affinity. These insights strongly support this lead compound as an excellent drug candidate, warranting its synthesis and biological evaluation. Congratulations to Lucija Vrban (Ruđer Bošković Institute) for her outstanding work, which formed part of her diploma thesis at the Faculty of Biotechnology and Drug Development Rijeka. This research was financially supported by Hrvatska zaklada za znanost (Croatian Science Foundation), for which we are highly appreciative. We also thank SRCE for providing computational resources on the ISABELLA and SUPEK clusters, as well as the Sveučilište u Rijeci / University of Rijeka Center for Advanced Computing and Modelling for allocating computational resources on the BURA supercomputer. #drugdesign #CADD #computationalchemistry #neurodegeneration

🟩🟥 Exploring the intersection of academia and industry, I've gleaned valuable insights from Prof. Harvey Lodish. ✅ Here are eight lessons that resonate with those, like me, passionate about navigating a hybrid career in both environments. "Driving scientific progress hinges on providing insightful mentorship to a unique cohort of highly educated, innovative, and driven scientists." “Cloning the Epo receptor and later cloning the TGF-b receptors were risky ventures with no guarantees of success. Consequently, it's not surprising that I didn't receive any grants from NIH to support these projects. In my lectures about the Epo receptor cloning, I used to display a slide titled 'Ten reasons why NIH wouldn't support the Lodish lab in cloning the Epo receptor.' The reasons included statements like 'Lodish lacks experience in the field,' 'No record of making radio-iodinated Epo or performing binding assays,' 'Expression cloning technology is unproven,' and 'Epo receptor has multiple subunits, making it challenging for expression cloning.' While these points were baseless, grant review panels then or now wouldn't approve an application with so many uncertainties.” - Harvey Lodish, MIT Professor, Whitehead Institute Founding Member, and contributor to the establishment of companies like Genzyme and Millennium Pharmaceuticals. https://lnkd.in/gqHMZRiW #ScientificMentorship #InnovationInScience #EducationEmpowers #MotivatedScientists #ResearchExcellence #STEMLeadership #KnowledgeElevation #TechInnovation #InspiringMinds #FutureScientificLeaders

Unlock the future of drug discovery with our upcoming webinar on 𝐂𝐨𝐧𝐯𝐞𝐫𝐠𝐢𝐧𝐠 𝐈𝐧𝐧𝐨𝐯𝐚𝐭𝐢𝐨𝐧𝐬 𝐭𝐨 𝐁𝐫𝐞𝐚𝐤 𝐁𝐚𝐫𝐫𝐢𝐞𝐫𝐬 𝐢𝐧 𝐍𝐞𝐮𝐫𝐚𝐥 𝐃𝐫𝐮𝐠 𝐃𝐢𝐬𝐜𝐨𝐯𝐞𝐫𝐲! Join 𝐃𝐫. 𝐔𝐬𝐦𝐚𝐧 𝐀𝐬𝐡𝐫𝐚𝐟 and 𝐃𝐫. 𝐌𝐚𝐫𝐤 𝐆𝐫𝐞𝐞𝐧𝐨𝐮𝐠𝐡 on 𝐒𝐞𝐩𝐭𝐞𝐦𝐛𝐞𝐫 𝟐𝟔𝐭𝐡 at 𝟏:𝟑𝟎 𝐏𝐌 𝐂𝐄𝐓 as we explore how RealBrain® microtissues and Tessara's advanced biomaterials are revolutionizing high-throughput screening. Discover the rapid maturation and scalability of these human-relevant models, designed for precision and efficiency in #drugdevelopment. Don't miss this opportunity to enhance your research capabilities! 👉 𝐑𝐞𝐠𝐢𝐬𝐭𝐞𝐫 𝐍𝐨𝐰: https://lnkd.in/gNuaVGS4 #neuraldrugdiscovery #realbrain #biotechnology #pharmaceuticals #3dmodels #drugscreening #innovation #research #webinar #neuroscience #highthroughputscreening #biomaterials #drugdevelopment #lifesciences #precisionmedicine

𝗕𝗿𝗮𝗶𝗻-𝗼𝗻-𝗰𝗵𝗶𝗽 𝗠𝗮𝗿𝗸𝗲𝘁 𝟮𝟬𝟮𝟰-𝟮𝟬𝟯𝟮. 𝗚𝗹𝗼𝗯𝗮𝗹 𝗥𝗲𝘀𝗲𝗮𝗿𝗰𝗵 𝗥𝗲𝗽𝗼𝗿𝘁 The report offers an overview of the development of the Brain-on-chip industry chain, assessing the market status of Pharmaceutical & Biotechnology Companies (Therapeutic, Enhanced) and Academic & Research Institutes (Therapeutic, Enhanced), alongside key enterprises across developed and developing markets. It analyzes cutting-edge technology, patents, hot applications, and market trends within the Brain-on-chip sector. Regionally, the report scrutinizes Brain-on-chip markets in key regions, with North America and Europe experiencing steady growth driven by government initiatives and increasing consumer awareness. Meanwhile, Asia-Pacific, particularly China, leads the global Brain-on-chip market, supported by robust domestic demand, favorable policies, and a strong manufacturing base. Key features of the report include a comprehensive understanding of the Brain-on-chip market, providing insights into industry components and stakeholders, as well as an analysis of market dynamics, trends, challenges, and opportunities. 𝗧𝗼 𝗞𝗻𝗼𝘄 𝗚𝗹𝗼𝗯𝗮𝗹 𝗦𝗰𝗼𝗽𝗲 𝗮𝗻𝗱 𝗗𝗲𝗺𝗮𝗻𝗱 𝗼𝗳 𝗕𝗿𝗮𝗶𝗻-𝗼𝗻-𝗰𝗵𝗶𝗽 𝗠𝗮𝗿𝗸𝗲𝘁.𝗥𝗲𝗾𝘂𝗲𝘀𝘁 𝗳𝗼𝗿 𝗦𝗮𝗺𝗽𝗹𝗲 𝗣𝗗𝗙: https://lnkd.in/dUDwj-av *𝗕𝘆 𝗧𝘆𝗽𝗲: Therapeutic,  Enhanced *𝗕𝘆 𝗔𝗽𝗽𝗹𝗶𝗰𝗮𝘁𝗶𝗼𝗻: Pharmaceutical & Biotechnology Companies,  Academic & Research Institutes,  Other End Users *𝗕𝘆 𝗥𝗲𝗴𝗶𝗼𝗻: North America, Europe, Asia-Pacific, South America, Middle East & Africa *𝗕𝘆 𝗞𝗲𝘆 𝗣𝗹𝗮𝘆𝗲𝗿𝘀: Emulate, Inc.,  Kirkstall Ltd,  TissUse GmbH,  Hesperos Inc.,  MIMETAS,  Cherry Biotech SAS #brainonchip #neuroscience #microfluidics #biomedicalengineering #biotechnology #research #medicaldevices #labonchip #innovation #neuralnetworks #neurotechnology #neurologicaldisorders #neurologicalresearch #brainhealth #neurosciencecommunity #brainresearch #biomedicalresearch #tissueengineering #organonchip #biocompatiblematerials

🔬 Excited to share our latest collaborative research article! 📚 Our team has delved into the fascinating realm of natural products, exploring their potential as FoxO1 inhibitors using innovative in silico methods. 🌿 Our findings, published in Biomolecules & Therapeutics, shed light on promising avenues for therapeutic intervention. I am grateful to work alongside such dedicated researchers! Checkout the article: https://lnkd.in/gjkWUNky #Science #Research #Bioinformatics #NaturalProducts #InSilico #BiomoleculesTherapeutics 🧬🌱🔍

Unlock the future of drug discovery with our upcoming webinar on 𝐂𝐨𝐧𝐯𝐞𝐫𝐠𝐢𝐧𝐠 𝐈𝐧𝐧𝐨𝐯𝐚𝐭𝐢𝐨𝐧𝐬 𝐭𝐨 𝐁𝐫𝐞𝐚𝐤 𝐁𝐚𝐫𝐫𝐢𝐞𝐫𝐬 𝐢𝐧 𝐍𝐞𝐮𝐫𝐚𝐥 𝐃𝐫𝐮𝐠 𝐃𝐢𝐬𝐜𝐨𝐯𝐞𝐫𝐲! Join 𝐃𝐫. 𝐔𝐬𝐦𝐚𝐧 𝐀𝐬𝐡𝐫𝐚𝐟 and 𝐃𝐫. 𝐌𝐚𝐫𝐤 𝐆𝐫𝐞𝐞𝐧𝐨𝐮𝐠𝐡 on 𝐒𝐞𝐩𝐭𝐞𝐦𝐛𝐞𝐫 𝟐𝟔𝐭𝐡 at 𝟏:𝟑𝟎 𝐏𝐌 𝐂𝐄𝐓 as we explore how RealBrain® microtissues and Tessara's advanced biomaterials are revolutionizing high-throughput screening. Discover the rapid maturation and scalability of these human-relevant models, designed for precision and efficiency in #drugdevelopment. Don't miss this opportunity to enhance your research capabilities! 👉 𝐑𝐞𝐠𝐢𝐬𝐭𝐞𝐫: https://lnkd.in/gNuaVGS4 #neuraldrugdiscovery #realbrain #biotechnology #pharmaceuticals #3dmodels #drugscreening #innovation #research #webinar #neuroscience #highthroughputscreening #biomaterials #drugdevelopment #lifesciences #precisionmedicine

Calico, short for California Life Company, was founded in 2013 by Google (now Alphabet Inc.) with the ambitious goal of extending human life and combating age-related diseases. Led by former Genentech CEO Arthur D. Levinson, Calico aims to understand the biology that controls lifespan and develop interventions that enable people to live longer, healthier lives. Despite the immense challenge of tackling aging, Calico has made significant strides by partnering with leading research institutions and pharmaceutical companies. The company has secured collaborations with entities like AbbVie, resulting in a $1.5 billion partnership to accelerate the discovery and development of new therapies. Calico's research spans various domains, including genetics, molecular biology, and drug development, focusing on understanding the fundamental mechanisms of aging and translating these insights into medical breakthroughs. The key lesson from Calico's journey is the importance of leveraging interdisciplinary research and strategic partnerships to address complex biological challenges, demonstrating that ambitious scientific goals can be pursued through collaboration and innovation.

Fragment Based Drug Discovery (FBDD) is a method of designing drugs that starts from smaller initial hits that are often much weaker binders than the hits obtained via classical screening methods - these smaller hits can be used to generate more "ligand efficient" molecules by extending or combining them using the (usually crystallographic) complex structures. In this paper, the authors present a method to predict which fragments are at functionally important sites, which have the greatest chance of being developed into effective drugs. Nature Portfolio, University of Dundee #drugdiscovery #smallmolecule #fbdd #sbdd #structuralbiology