jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yang Xuelan | Jasni Mohamad Zain | Haizheng Tao | Gembong Edhi Setyawan | Diva Kurnianingtyas | and Muhammad Hisyam Jamari
Source: Preprints.org (preprint, 2024-11-08)
Field: Chemistry — Organic Chemistry

Molecular Generation Strategy and Optimization Based on PPO Reinforcement Learning in De Novo Drug Design The drug discovery process tends to be grueling, lengthy and expensive, with cost estimates approximating $2.6 billion, consuming over 10 years to complete. Such drawbacks have set many eyes locked onto reducing the costs and accelerating the development. The emergence of Deep Reinforced Learning (DRL) within cheminformatics and bioinformatics has broadens the horizons of de novo drug design. Realizing the full potential of DRL in molecular generation requires selecting the appropriate reinforcement learning (RL) algorithm. In this work, we address these problems by utilizing Proximal Policy Optimization (PPO) algorithm within the DRL framework for molecular generation. We proposed a new method by utilizing PPO algorithm within the DRL framework, termed PSQ, to enable the generation of new chemical compounds with desired properties. This methodology has demonstrated significant potential in exploring and generating specific molecules by optimizing for targeted characteristics. The PPO algorithm&amp;#039;s superior performance in exploring the chemical space and generating compounds with diverse pharmacophore features, functional groups, and biological activities underscores its potential in drug discovery and chemical synthesis. By systematically comparing the outputs of PPO and REINFORCE, we highlighted the robustness and efficiency of PPO in optimizing molecular properties for targeted therapeutic applications. Reinforcement learning ; Drug ; Reinforcement ; Computational biology ; Computer science ; Chemistry ; Artificial intelligence ; Psychology ; Biology ; Pharmacology ; Social psychology Click Chemistry and Applications
Authors: Mianzhi Pan | Tianhao Tan | Yawen Ouyang | Jin Qian | Yougang Chu | Wei‐Ying Ma | Jianbing Zhang | Lian Duan | Dong Wang | Hao Zhou
Source: ChemRxiv (preprint, 2024-11-27)
Field: Materials Science — Materials Chemistry

Generative AI-Powered Inverse Design for TailoredNarrowband Molecular Emitters In organic displays, developing molecules that produce a broad color gamut with exceptional color purity is of critical importance. AI-assisted molecular screening can expedite the design process of emission molecules. However, the efficiency of current methodologies is constrained by their limited candidate pools and poor hit rates. Here we present MEMOS, a cutting-edge molecular generation framework that, through Markov molecular sampling techniques, facilitates the targeted inverse design of molecules across a nearly boundless chemical space, tailored to emit the narrow spectral bands associated with desired colors. Notably, by employing a self-improving iterative process, MEMOS achieves an impressive hit rate of up to 80%. Our method showcases the pioneering capability to rapidly navigate through millions of molecular possibilities, efficiently pinpointing thousands of high-potential candidates within a 24-hour period. This breakthrough accelerates the design of novel organic luminescent materials, setting the stage for the advancement of the next generation of high-quality organic displays. Gamut ; Computer science ; Narrowband ; Process (computing) ; Inverse ; Organic molecules ; Nanotechnology ; Process engineering ; Materials science ; Artificial intelligence ; Molecule ; Telecommunications ; Chemistry ; Engineering ; Mathematics Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Molecular Junctions and Nanostructures
Authors: Muhammad Tahseen Nawaz Khan | Riaz Hussain | Adeel Mubarık | Muhammad Durair Sajjad Haider | Muniba Ikram | Ayesha Amin | Muhammad Faizan Nazar | Ajaz Hussain | Khurshid Ayub
Source: Research Square (preprint, 2024-03-25)
Field: Chemistry — Organic Chemistry

Molecular docking and DFT study of 4-difluoromethyl pyrazole derivatives as cyclooxygenase-2 inhibitor <title>Abstract</title> We applied molecular docking simulations and DFT to examine the binding interactions of 4-difluoromethyl pyrazole derivatives (<bold>3a-3h</bold>). We assessed the potential binding mechanisms and strengths of derivatives within the receptor's binding site. By methodical simulations, we elucidated the characteristics and interactions towards binding capacities. Proposed compounds were subjected to molecular docking with the major protease (<bold>PDB:3LN1</bold>) to assess binding affinities. In designed compounds (<bold>3a-3h</bold>), <bold>3a</bold> and <bold>3f</bold> show the highest docking score, leading to high affinity toward <bold>3LN1</bold>. An energy score of -6.9765 Cal/mol of ligand <bold>3g</bold> suggests a strong and advantageous binding affinity, with the negative number indicating stability. The reactivity parameters, FMO, and MEP of the drugs were estimated by DFT calculations. The strong affinity of <bold>3a</bold> and <bold>3f</bold> was attributed to the existence of three hydrogen bonds and several hydrophobic interactions between the drug and the essential amino acid residues of the receptor. Ultimately, the molecular docking findings were illustrated using the estimated molecule electrostatic potential data using DFT. All these characteristics showed varying degrees of influence on the binding affinity of these compounds with the active protein locations. Pyrazole ; Cyclooxygenase ; Docking (animal) ; Chemistry ; Pharmacology ; Combinatorial chemistry ; Stereochemistry ; Medicine ; Biochemistry ; Enzyme Synthesis and biological activity ; Inflammatory mediators and NSAID effects ; Synthesis and Reactions of Organic Compounds
Authors: Max J. Caplin | Imogen M. Alderson | Daniel J. Foley
Source: European Journal of Organic Chemistry (article, 2024-05-31)
Field: Chemistry — Organic Chemistry

Directed Arylation of 7‐Oxabicyclo[2.2.1]heptane to Prepare 3D Fragments Abstract Directed Pd‐catalysed β‐(hetero)arylation of the 7‐oxabicyclo[2.2.1]heptane framework is described. Arylated products were formed in up to 99 % yield, and heteroarylated products in up to 88 % yield with complete diastereoselectivity. Different minor diarylated side products were formed, depending on whether electron deficient aryl or pyridyl iodides were used as the coupling partners. Cleavage of the 8‐aminoquinoline directing group provided small bridged compounds that may be of value in fragment based drug discovery. Chemistry ; Heptane ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry Synthetic Organic Chemistry Methods ; Cancer Treatment and Pharmacology ; Asymmetric Hydrogenation and Catalysis
Authors: Sailaja Gunnam | Sharat Chandrika Sandru | Monika Nijhawan | Rajeswari Aleti
Source: World Journal of Advanced Research and Reviews (article, 2024-09-19)
Field: Materials Science — Biomaterials

Nano-theranostics: A novel platform in drug therapy A fundamental component of customized medicine, theranostics is a therapy approach that combines therapeutics and diagnostics with the goal of increasing drug efficacy and safety while also monitoring treatment response. It will require significant advancements in predictive medicine. Theranostics is linked to tailored drug administration based on test results as well as a diagnostic that screens patients for potential adverse drug reactions. Early diagnosis and treatment have benefited from the designed nanoparticles with unique physicochemical characteristics. This allows treatments to be delivered and the detection method to be employed concurrently, not just before or after treatment but throughout the entire regimen. The development of nanotechnology presents more opportunities for theranostics applications using nanoparticle engineering, and it has demonstrated encouraging outcomes, particularly in cancer therapy when compared with conventional treatments. Drug ; Nano- ; Medicine ; Nanotechnology ; Pharmacology ; Materials science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications
Authors: I. E. Otuokere | Brendan Chidozie Asogwa | F. C. Nwadire | Onyinyechi Uloma Akoh | Chinedum Ifeanyi Nwankwo | Precious Onyinyechi Emole | Elias E. Elemike
Source: IntechOpen eBooks (review, 2024-08-28)
Field: Chemistry — Organic Chemistry

Biological Potentials of Some Schiff Bases and Their Chelates: A Short Review In the twenty-first century, the most significant task for scientists has been the development of novel and effective therapeutic agents. Many natural chemicals have been discovered and identified as having biological functions in the body that are beneficial to maintaining a healthy lifestyle. In addition, various classes of compounds are synthesized and assessed for their potential use in biological systems. Schiff bases have the capacity to react and form complexes with metals and proteins due to their superior basic characteristics; hence, the synthesis and pharmacological application of Schiff bases has recently become one of the most popular chemical and pharmaceutical science study subjects. As a result, this review discusses some of the novel Schiff bases and chelated complexes, as well as some proven pharmacological applications. Chelation ; Combinatorial chemistry ; Schiff base ; Chemistry ; Nanotechnology ; Organic chemistry ; Materials science ; Stereochemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Metal complexes synthesis and properties
Authors: K. Ganesh Kadiyala | Kommuru Goutham | Vanipenta Yamini | Naresh Kumar Katari
Source: Heterocyclic Communications (review, 2024-01-01)
Field: Chemistry — Organic Chemistry

Gold-catalyzed synthesis of small-sized carbo- and heterocyclic compounds: A review Abstract Research on gold catalysis has flourished over the last 20 years, and gold catalysts are now acknowledged as the “best choice” for a range of organic transformations. Gold complexes have emerged as promising candidates for this use in recent years because of their high reactivity, which enables them to induce a broad range of transformations under mild conditions. Extensive demonstrations have showcased the extraordinary efficiency of synthesizing complex organic compounds from the basic starting components. In addition to its traditional applications in catalysis, gold catalysis has expanded to include the total synthesis of natural compounds, which is a complex and demanding undertaking. The class of molecules known as carbo- and heterocycles, which is arguably the most important, has a significant impact on the synthesis of agrochemicals and pharmaceuticals among the numerous additional products made possible by the novel procedures pioneered. The main topic of this review is how to use Au salts in homogeneous catalysis to create cyclization processes for small heterocyclic and carbocyclic systems. This study gives an overview of most of the books and articles written after 2013 that discuss making three- and four-membered carbo- and heterocyclic rings with gold as a catalyst. We have made every effort to include all outstanding reports on this subject; nonetheless, we apologize for any omissions. Catalysis ; Homogeneous ; Chemistry ; Reactivity (psychology) ; Combinatorial chemistry ; Homogeneous catalysis ; Nanotechnology ; Organic synthesis ; Organic chemistry ; Materials science Catalytic Alkyne Reactions ; Catalysis and Hydrodesulfurization Studies ; Catalysis for Biomass Conversion
Authors: Beyzanur Çakar | Özlem Darcansoy İşeri
Source: Frontiers in Life Sciences and Related Technologies (review, 2024-12-25)
Field: Materials Science — Materials Chemistry

Effect of metallic nanoparticles on cancer cell lines: A review on plant-based biosynthesis The green synthesis method is an environmentally friendly, cost-efficient, and safe method for the production of metallic nanoparticles (MNPs). This method mainly relies on the use of plants and microorganisms as well. While plant-based MNPs are produced via the green synthesis method, the secondary metabolites of plants have the ability to enrich some functional properties of these MNPs. As a result of this, plant-based MNPs can be cytotoxic to some cancer cell lines. This review regarding the effect of plant-based MNPs anticancer activities on various cancer cell lines provides a summary of research articles in this area. Additionally, this review reports secondary metabolites of the plants used to synthesize MNPs. Thus, this article provides an overview of which plant species are being used and which metallic nanoparticles are being studied for anti-cancer activities on which cancer cell lines. This review aims to provide a general perspective for researchers in the field to study novel combinations of plants, metals, and cancer types. Nanoparticle ; Cancer cell lines ; Nanotechnology ; Metal ; Cancer cell ; Cancer ; Environmentally friendly ; Cell culture ; Biosynthesis ; Chemistry ; Materials science ; Biotechnology ; Combinatorial chemistry ; Biochemical engineering ; Biology ; Biochemistry ; Organic chemistry ; Enzyme ; Engineering ; Ecology Nanoparticles: synthesis and applications ; Moringa oleifera research and applications ; Phytochemistry and Bioactivity Studies
Authors: Karthiyayini Gnanaoli | Deepan Babu Rajkumar | Keerthana Gopal | B. Saritha | C. Uma Maheswari
Source: European Journal of Organic Chemistry (article, 2024-03-01)
Field: Chemistry — Organic Chemistry

TBAI‐Catalyzed, TBHP‐Mediated Modular Three‐Component Cascade Towards Highly Functionalized Pyrrole <i>via</i> [3+2] Annulation Abstract A facile, one‐pot sequential synthesis of highly substituted pyrrole employing TBAI/TBHP has been developed from readily available precursors. β ‐Enaminones generated in situ from β ‐ketoesters and primary amines react sequentially with electron‐deficient alkynes via a radical pathway to form the penta‐substituted pyrroles in moderate to good yields. This strategy for the synthesis of highly functionalized pyrroles can be scaled up and shows tolerance to a variety of amines. Chemistry ; Annulation ; Pyrrole ; Catalysis ; Combinatorial chemistry ; Modular design ; Cascade ; Organic chemistry Synthesis and Characterization of Pyrroles ; Catalytic C–H Functionalization Methods ; Fluorine in Organic Chemistry
Authors: Shivam Bajpai | Sunil Bhatia | A. K. Bajpai | Sarvesh Narain Asthana
Source: Journal of Drug Delivery and Therapeutics (article, 2024-08-15)
Field: Chemistry — Organic Chemistry

An efficient bentonite clay catalyzed multicomponent synthesis of substituted spirooxindoles in water/ethanol solvent system The present report demonstrates an efficient use of bentonite clay to bring about multicomponent synthesis of substituted spirooxindoles 4a-h in Water/ ethanol solvent system under the mild reaction conditions. Keywords: Bentonite clay, multicomponent synthesis, spirooxindoles Bentonite ; Ethanol ; Catalysis ; Chemistry ; Solvent ; Clay soil ; Chemical engineering ; Organic chemistry ; Environmental science ; Soil water ; Soil science ; Engineering Multicomponent Synthesis of Heterocycles ; Chemical Synthesis and Reactions ; Chemical Synthesis and Analysis
Authors: Priya Patil | Subhash T. Kumbhar | Vishwajeet Sampatrao Ghorpade
Source: International Journal of Drug Delivery Technology (article, 2024-03-25)
Field: Chemistry — Analytical Chemistry

Auxiliary Substances for Enhancement of Complexation Efficiency and Dissolution Rate of Drug-Cyclodextrin Complexes Background: Enzymatic starch breakdown yields 1, 4-linked D-glucopyranoside subunits, which are the building blocks of the cyclodextrin (CD) family of macromolecules. β-Cyclodetrins (β-CDs) have the capability to improve the solubility of partially soluble drugs, as well as their permeability across biological membranes and stability. However, factors like limited solubility, high cost of derivatives and their toxicity at high concentrations has directed the researchers toward multicomponent inclusion complexes (MCIC). Introduction: Incorporating auxiliary substances (AS) leads to MCIC formation during complexation. The auxiliary agent interacts at the molecular level with the CDs, enhances the complexation competence of β-CD or its derivatives, and minimizes the amount required for solubilization of poorly soluble drugs. They also enhance stability of drug-CD complex. Due to these advantages, the popularity of MCIC has increased amongst formulation scientists. Conclusion: This review describes various AS that could be used to prepare MCIC to expand solubility and other properties of drugs and minimize cost of related formulation. Cyclodextrin ; Dissolution ; Chemistry ; Drug ; Combinatorial chemistry ; Chemical engineering ; Chromatography ; Pharmacology ; Organic chemistry ; Medicine ; Engineering Chromatography in Natural Products ; Analytical Chemistry and Chromatography ; Protein purification and stability
Authors: Andrés Rodríguez‐Camargo | Kenichi Endo | Bettina V. Lotsch
Source: Angewandte Chemie (article, 2024-08-21)
Field: Materials Science — Materials Chemistry

Celebrating Ten Years of Covalent Organic Frameworks for Solar Energy Conversion: Past, Present and Future Abstract Accelerated anthropogenic emission of greenhouse gases due to increasing energy demands has created a negative impact on our planet. Therefore, the replacement of fossil by renewable energy resources has become of paramount interest, both societally and scientifically. It is within this setting that organic photocatalysts have emerged as a new generation of earth‐abundant catalysts for the conversion of solar radiation into chemical energy. In 2014, the first example of a covalent organic framework (COF) photocatalyst for the hydrogen evolution reaction was reported by our group, which has not only marked the beginning of COF photocatalysis for solar fuel production but also helped to accelerate research into “soft photocatalysis” based on porous polymers in general. In the last decade, significant progress has been made toward developing COFs as robust, molecularly precise platforms emulating artificial photosynthesis. This mini‐review commemorates the 10th anniversary of COF photocatalysis and gives a brief historical overview of the milestones in the field since its inception in 2014. We review milestones in the development of COFs for solar fuel production and related photocatalytic transformations, including hydrogen evolution, oxygen evolution, overall water splitting, CO 2 reduction, N 2 fixation, oxygen reduction, and alcohol oxidation. We discuss lessons learned for the design of structure‐property‐function relationships in COF photocatalysts, and future perspectives and challenges for the field of “soft photocatalysis” are given. Photocatalysis ; Solar energy ; Fossil fuel ; Solar fuel ; Artificial photosynthesis ; Renewable energy ; Water splitting ; Nanotechnology ; Hydrogen production ; Materials science ; Environmental science ; Astrobiology ; Chemistry ; Catalysis ; Engineering ; Physics ; Organic chemistry Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Weilin Yan
Source: International Journal of Public Health and Medical Research (article, 2024-06-26)
Field: Chemistry — Organic Chemistry

Feasibility Study on the Development of New Antimalarial Drugs Using Halofuginone and its Derivatives This article discusses the feasibility study entailing an innovative design in the manufacture of antimalarial drugs using Halofuginone and its derivatives as the active ingredients. Malaria is still a significant public health problem in the 21st century. Going beyond well-known approaches, novel treatment modalities should be studied. The research evaluates the ability of Halofuginone derivatives to stop the progression of Malaria, displaying great promise as a successful alternative for treating this disease. The experiment provides proof of the antimalarial efficacy of Halofuginone as an anti-Plasmodium (P. falciparum), finding about their possible mechanisms of action using structural research. Ideally, alterations are carried out to limit its toxicity, but the same task with posing their own challenges is maintaining a safety profile. The advantages of compounds prepared based on Halofuginone as candidates for clinical trials were considered, and collaboration and financial support were said to be potential facilitators. Overall, the study reinforces the efficacy of Halofuginone derivatives in Malaria and underscores the value of natural products in drug discovery. Drug development ; Medicine ; Pharmacology ; Drug Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Chemical synthesis and pharmacological studies
Authors: Khadeeja A. Hussein | Ketav Kulkarni | Anders J. Barlow | Patrick Perlmutter | Ádám Mechler
Source: The EuroBiotech Journal (article, 2024-07-01)
Field: Materials Science — Biomaterials

A strategy for covalent anchoring of self-assembling β<sup>3</sup> oligoamide nanorods to gold surfaces Abstract Oligopeptides stand out for their remarkable structural variability, ease of synthesis, and amenability to functionalization, making them exceedingly appealing for crafting functional nanostructured materials. The low metabolic stability of natural peptides can be overcome by replacing α-amino acids with β 3 - amino acids, to yield artificial peptides best described as substituted β 3 -oligoamides. Controlling the morphology of such structures by varying the amino acid residues and altering the oligoamide termini makes it possible to adapt the core design to a range of hierarchical structures and function. Conductivity is a desired property in such nanomaterials; preferably conductive materials should be chemically anchored to a highly conductive metal, such as gold surface to connect to macroscopic electronics. It is preferable to use thiol functionality, however β3 cysteine is not synthetically achieveable. In this study β3 [SLIA] oligoamide has been synthesized and functionalized at the N terminus with a thiol moiety. After successful synthesis and purification, the thiolated oligoamide was physically characterized to confirm binding to gold, self-assembly and hetero assembly on these anchor points. It was demonstrated with a quartz crystal microbalance (QCM) that self-assembling monolayers can be formed on a gold surface and the formation of a S-Au bond was confirmed with X-ray photoelectron spectroscopy. Growth of Ac-β 3 [WKLWEL] fibres on these anchor points was confirmed by using atomic force microscopy and QCM. Hence, a viable metal anchor has been established that lays the foundations for the future development of molecular electronics based on β 3 oligoamides. Nanorod ; Anchoring ; Covalent bond ; Nanotechnology ; Self-assembly ; Materials science ; Chemistry ; Engineering ; Organic chemistry Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; Molecular Junctions and Nanostructures