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Molecular Electrostatic Potentials (MEPs), their three dimensional profiles and descriptors are very useful representations for intrinsic reactivity of molecules. They enable to visualize charge distributions and charge related properties. MEP not only allows to visualize the size and shape but also provides an invaluable tool for predicting the behavior of complex molecules. Their profiles are particularly useful for medicinal and organic chemists. MEP being an experimentally determinable property contains a wealth of reliable information of intrinsic molecular and material interaction capabilities. It is therefore commonly known as “interaction pharmacophore”. The present chapter first introduces the theoretical foundation of MEP and its mathematical expressions followed by various earlier application studies. Finally, the chapter describes MEP applications in drug design and discovery studies ranging from mutagenicity, carcinogenicity, to cardiotonics, anti-inflammatory, malarial, leishmanial, insect repellency, organo-phosphorous poisoning and antiviral compounds including identification of potential anti Covid-19 compounds from author’s laboratory.

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Descriptors from Calculated Stereo-Electronic Properties and Molecular Electrostatic Potentials (MEPs) May Provide a Powerful “Interaction Pharmacophore” for Drug Discovery

  • 章节

  • 发表日期：

    2025年

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  • Apurba K. Bhattacharjee

摘要

Molecular Electrostatic Potentials (MEPs), their three dimensional profiles and descriptors are very useful representations for intrinsic reactivity of molecules. They enable to visualize charge distributions and charge related properties. MEP not only allows to visualize the size and shape but also provides an invaluable tool for predicting the behavior of complex molecules. Their profiles are particularly useful for medicinal and organic chemists. MEP being an experimentally determinable property contains a wealth of reliable information of intrinsic molecular and material interaction capabilities. It is therefore commonly known as “interaction pharmacophore”. The present chapter first introduces the theoretical foundation of MEP and its mathematical expressions followed by various earlier application studies. Finally, the chapter describes MEP applications in drug design and discovery studies ranging from mutagenicity, carcinogenicity, to cardiotonics, anti-inflammatory, malarial, leishmanial, insect repellency, organo-phosphorous poisoning and antiviral compounds including identification of potential anti Covid-19 compounds from author’s laboratory.