ArticleJournal of molecular modeling2023
DFT study of sertraline hydrochloride antidepressant drug.
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 2 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
2 citing papers in PubMed, 6 citations in OpenAlex.
- Optoelectronic properties of piperidine under hydrostatic pressure, temperature, and the companion inhibition activity by DFT and molecular docking approaches.Scientific reports · 2026Article
- Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.International journal of molecular sciences · 2025Review
Corrections and comments
- Erratum issued
Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextThe global reactivity and molecular stability of sertraline hydrochloride (SHCl) are predicted for chemical and photo-biological applications. SHCl has a wide indirect HOMO-LUMO gap of about 4.77 eV. The p orbital states of nitrogen and chlorine atoms play the main role in HOMO and LUMO energy levels. Maximum optical transitions are observed at the energy range of 4.96 to 5.64 eV. The main reflectivity occurs at the ultraviolet energy range of 5.51 to 6.16 eV. Obtained high absorption in the ultraviolet region is in good agreement with experiments. It is found that SHCl can be used in new antidepressant drugs.
methodsOptoelectronic properties of SHCl was performed using density functional theory (DFT) calculations as implemented in WIEN2k package. The generalized gradient approximation (GGA) and the Modified Becke and Johnson (mBJ) potential are used for calculation of the exchange-correlation potentials.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.