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Our work describes the quantum computational analyses, spectral investigations of Novohydrazide which is used in the treatment of edema and hypertension. Its IUPAC name is 6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide. The research work is undertaken in two steps. First step is the experimental part of FT-IR, NMR and UV-Vis. The obtained spectra is then correlated with the theoretical data calculated using B3LYP 6-311++G (d, p) as basis set. The results of both the steps are correlated with each other. The most effecvtive configuration of NHZ compound is drawn and the other properties like NLO, NBO, HOMO-LUMO and MEP are studied. The pharmacokinetic properties, drug likeness characteristics of NHZ have been investigated. All the results obtained are in good accord with the experimental and theoretical data. The energy gap gives the path of discussion as the molecule is highly stable and very less reactive in nature. The pharmacokinetic studies show that the molecule NHZ is highly gastrointestinal absorbing in nature. All these results show us that the title molecule can be further taken for pharmaceutical studies for docking purpose which will help the society to cure different diseases.

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Spectral Analysis-UV-Vis, Quantum Computational NLO, MEP, HOMO-LUMO, Pharmacokinetic and Drug Likeness Investigations of Novohydrazide

  • 会议论文

  • 发表日期：

    2026年

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  • Angga Dito Fauzi,
  • D. Thanmayalaxmi,
  • A. Suvitha,
  • M. R. Deepthee,
  • M. A. M. El-Mansy,
  • Rabab A. Hegazy,
  • P. Sakthivel

摘要

Our work describes the quantum computational analyses, spectral investigations of Novohydrazide which is used in the treatment of edema and hypertension. Its IUPAC name is 6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide. The research work is undertaken in two steps. First step is the experimental part of FT-IR, NMR and UV-Vis. The obtained spectra is then correlated with the theoretical data calculated using B3LYP 6-311++G (d, p) as basis set. The results of both the steps are correlated with each other. The most effecvtive configuration of NHZ compound is drawn and the other properties like NLO, NBO, HOMO-LUMO and MEP are studied. The pharmacokinetic properties, drug likeness characteristics of NHZ have been investigated. All the results obtained are in good accord with the experimental and theoretical data. The energy gap gives the path of discussion as the molecule is highly stable and very less reactive in nature. The pharmacokinetic studies show that the molecule NHZ is highly gastrointestinal absorbing in nature. All these results show us that the title molecule can be further taken for pharmaceutical studies for docking purpose which will help the society to cure different diseases.