Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis DOI

Mambatta Haritha,

Cherumuttathu H. Suresh

Wiley Interdisciplinary Reviews Computational Molecular Science, Год журнала: 2024, Номер 14(6)

Опубликована: Ноя. 1, 2024

ABSTRACT Molecular electrostatic potential (MESP) analysis has emerged as a pivotal tool in drug discovery, providing insights into molecular reactivity and noncovalent interactions essential for function. While widely used MESP‐on‐isodensity surface offers interpretations of electron‐rich or deficient regions molecule, the MESP topology parameters such spatial minimum ( V min ) at nuclei n provide quantitative understanding. The investigation correlation between various properties lipophilicity, pK (acidity/basicity), conformations, tautomeric forms is crucial understanding impact on biological activity drugs facilitating design. Moreover, serves fundamental elucidating pharmacological behavior compounds optimizing their therapeutic efficacy. A study utilizing to assess hydrogen bond propensity presents novel strategy investigating drug‐receptor with increased precision. qualitative features drugs, including applications cancer, tuberculosis, tumors, inflammation, infectious diseases malaria, bacterial infections, fungal viral conducted this review.

Язык: Английский

No Boundaries and Naturally‐Defined Boundaries Obtained via the Electrostatic Potential DOI Open Access
Goedele Roos, Danny E. P. Vanpoucke, Jane S. Murray

и другие.

ChemPhysChem, Год журнала: 2025, Номер unknown

Опубликована: Фев. 13, 2025

Abstract This paper discusses the use of electrostatic potential in both recent and older literature, with an emphasis upon a 2022 Molecular Physics article by Politzer Murray entitled ”Atoms do exist molecules: analysis using potentials at nuclei”. We discuss nuclei how they easily lead to atoms molecules, without physically separating individual atoms. further summarize work group on definitions atomic radii means potential. The earlier studies began 1970’s continued through 1990’s. Unfortunately, access these publications is often limited, cfr . digital libraries limit authorized until certain publication year, papers are not cited current publications. Although still being highly interesting relevant, this literature danger lost. Digging into thus opens up new views. Our feeling that Peter passed ‘on’ vision boundaries between but some useful meaningful can be obtained molecules.

Язык: Английский

Процитировано

1
Halogen Bonds Formed by Halogen’s p/π-Hole in Molecules Help Shape Crystalline Materials DOI
Pradeep R. Varadwaj, Helder M. Marques, Ireneusz Grabowski

и другие.

Crystal Growth & Design, Год журнала: 2025, Номер unknown

Опубликована: Апрель 24, 2025

Язык: Английский

Процитировано

1
Dual-atom Nanozymes: Synthesis, Characterization, Catalytic Mechanism and Biomedical Applications DOI
Ran Bi, J. Ping Liu,

Yuyao Cai

и другие.

Colloids and Surfaces B Biointerfaces, Год журнала: 2025, Номер unknown, С. 114774 - 114774

Опубликована: Май 1, 2025

Язык: Английский

Процитировано

0
Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis DOI

Mambatta Haritha,

Cherumuttathu H. Suresh

Wiley Interdisciplinary Reviews Computational Molecular Science, Год журнала: 2024, Номер 14(6)

Опубликована: Ноя. 1, 2024

ABSTRACT Molecular electrostatic potential (MESP) analysis has emerged as a pivotal tool in drug discovery, providing insights into molecular reactivity and noncovalent interactions essential for function. While widely used MESP‐on‐isodensity surface offers interpretations of electron‐rich or deficient regions molecule, the MESP topology parameters such spatial minimum ( V min ) at nuclei n provide quantitative understanding. The investigation correlation between various properties lipophilicity, pK (acidity/basicity), conformations, tautomeric forms is crucial understanding impact on biological activity drugs facilitating design. Moreover, serves fundamental elucidating pharmacological behavior compounds optimizing their therapeutic efficacy. A study utilizing to assess hydrogen bond propensity presents novel strategy investigating drug‐receptor with increased precision. qualitative features drugs, including applications cancer, tuberculosis, tumors, inflammation, infectious diseases malaria, bacterial infections, fungal viral conducted this review.

Язык: Английский

Процитировано

3