smProdrugs: A repository of small molecule prodrugs

Choudhury, Chinmayee; Kumar, Vivek; Kumar, Rakesh

doi:10.1016/j.ejmech.2023.115153

Cited by 3 publications

(7 citation statements)

References 88 publications

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“…129 The use of prodrugs has become an important strategy to modify the pharmacokinetic and physicochemical properties such as permeability, solubility, dissolution rate, stability, bioavailability, half-life, and targeted delivery (Figure 13) and has led to the development of many successful drug products. 130 This is evident by the recent estimates which revealed that the prodrugs constitute to approximately 10% of the currently marketed drug products. 131 Conventionally, prodrugs are prepared by functionalization of the parent drug with a group that can be cleaved to produce the active form under physiological conditions.…”

Section: Cocrystallization As a Potential Alternative To Prodrug Stra...mentioning

confidence: 99%

“…These include ionizable or polar neutral moieties such as esters, phosphate esters, carbonates and carbamates, amides, oximes, ethers, pyridoxil phosphate, amino acids, or sugar moieties. 130 From a sustainability perspective, selection and development of a prodrug should be cost-effective and environmentally friendly, and the prodrug thus prepared should be able to break down into the active metabolite under physiological conditions. However, as the definition suggests, the development of prodrugs requires synthetic procedures and incorporation of additional steps at the production stage.…”

Section: Cocrystallization As a Potential Alternative To Prodrug Stra...mentioning

confidence: 99%

“…The prodrug approach, as detailed in that section, transforms the API into a new chemical entity that is expected to convert to the API under physiological conditions. While the approach has been proved to be successful for optimizing the properties of several APIs, 130 from a sustainability point of view, it raises serious concerns owing to the use of multistep chemical transformations, use of various solvents and reagents, suboptimal yields, and thus poor atom economy. In contrast, cocrystallization is a noncovalent approach that keeps the API and coformer in its initial chemical state and is expected to result in 100% atom economy as well as facilitates optimization of physicochemical properties of the API.…”

Section: Sustainability Metrics: Assessment Of Atom Economy and E Fac...mentioning

confidence: 99%

“…International Union of Pure and Applied Chemistry (IUPAC) defined a prodrug as any compound that undergoes biotransformation before exhibiting its pharmacological effects . The use of prodrugs has become an important strategy to modify the pharmacokinetic and physicochemical properties such as permeability, solubility, dissolution rate, stability, bioavailability, half-life, and targeted delivery (Figure ) and has led to the development of many successful drug products . This is evident by the recent estimates which revealed that the prodrugs constitute to approximately 10% of the currently marketed drug products …”

Section: Sustainability: Conventional and Cocrystal-based Drug Produc...mentioning

confidence: 99%

Section: Sustainability: Conventional and Cocrystal-based Drug Produc...mentioning

confidence: 99%

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Optimizing Drug Development: Harnessing the Sustainability of Pharmaceutical Cocrystals

Aitipamula,

Bolla

2024

Mol. Pharmaceutics

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Environmental impacts of the industrial revolution necessitate adoption of sustainable practices in all areas of development. The pharmaceutical industry faces increasing pressure to minimize its ecological footprint due to its significant contribution to environmental pollution. Over the past two decades, pharmaceutical cocrystals have received immense popularity due to their ability to optimize the critical attributes of active pharmaceutical ingredients and presented an avenue to bring improved drug products to the market. This review explores the potential of pharmaceutical cocrystals as an ecofriendly alternative to traditional solid forms, offering a sustainable approach to drug development. From reducing the number of required doses to improving the stability of actives, from eliminating synthetic operations to using pharmaceutically approved chemicals, from the use of continuous and solvent-free manufacturing methods to leveraging published data on the safety and toxicology, the cocrystallization approach contributes to sustainability of drug development. The latest trends suggest a promising role of pharmaceutical cocrystals in bringing novel and improved medicines to the market, which has been further fuelled by the recent guidance from the major regulatory agencies.

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Section: Cocrystallization As a Potential Alternative To Prodrug Stra...mentioning

confidence: 99%

Section: Cocrystallization As a Potential Alternative To Prodrug Stra...mentioning

confidence: 99%

Section: Sustainability Metrics: Assessment Of Atom Economy and E Fac...mentioning

confidence: 99%

Section: Sustainability: Conventional and Cocrystal-based Drug Produc...mentioning

confidence: 99%

Section: Sustainability: Conventional and Cocrystal-based Drug Produc...mentioning

confidence: 99%

See 3 more Smart Citations

Optimizing Drug Development: Harnessing the Sustainability of Pharmaceutical Cocrystals

Aitipamula,

Bolla

2024

Mol. Pharmaceutics

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Cooperative bond scission by HRP/H2O2 for targeted prodrug activation

Tong,

Huang,

et al. 2024

Chinese Chemical Letters

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Bidirectional Chemical Intelligent Net: A unified deep learning–based framework for predicting chemical reactions

Wang,

Xue,

Chen

et al. 2024

Preprint

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Chemical reactions, which transform one set of substances to another, drive research in chemistry and biology. Recently, computer-aided chemical reaction prediction has spurred rapidly growing interest, and various deep learning–based algorithms have been proposed. However, current efforts primarily focus on developing models that support specific applications, with less emphasis on building unified frameworks that predict chemical reactions. Here, we developed Bidirectional Chemical Intelligent Net (BiCINet), a prediction framework based on Bidirectional and Auto-Regressive Transformers (BARTs), for predicting chemical reactions in various tasks, including the bidirectional prediction of organic synthesis and enzyme-mediated chemical reactions. This versatile framework was trained using general chemical reactions and achieved top-1 forward and backward accuracies of 80.6% and 48.6%, respectively, for the public benchmark dataset USPTO_50K. By multitask transfer learning and integrating various task prompts into the model, BiCINet enables retrosynthetic planning and metabolic prediction for small molecules, as well as retrosynthetic analysis and enzyme-catalyzed product prediction for natural products. These results demonstrate the superiority of our multifunctional framework for comprehensively understanding chemical reactions.

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smProdrugs: A repository of small molecule prodrugs

Cited by 3 publications

References 88 publications

Optimizing Drug Development: Harnessing the Sustainability of Pharmaceutical Cocrystals

Optimizing Drug Development: Harnessing the Sustainability of Pharmaceutical Cocrystals

Cooperative bond scission by HRP/H2O2 for targeted prodrug activation

Bidirectional Chemical Intelligent Net: A unified deep learning–based framework for predicting chemical reactions

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