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Reporting multitargeted potency of Tiaprofenic acid against lung cancer: Molecular fingerprinting, MD simulation, and MTT-based cell viability assay studies

Ahmad S, Bano N, Khanna K, Gupta D, Raza K

Int J Biol Macromol, 2024 Sep;276(Pt 1):133872.
PMID: 39019378 DOI: 10.1016/j.ijbiomac.2024.133872

Lung Cancer (LC) is among the most death-causing cancers, has caused the most destruction and is a gender-neutral cancer, and WHO has kept this cancer on its priority list to find the cure. We have used high-throughput virtual screening, standard precision docking, and extra precise docking for extensive screening of Drug Bank compounds, and the uniqueness of this study is that it considers multiple protein targets of prognosis and metastasis of LC. The docking and MM\GBSA calculation scores for the Tiaprofenic acid (DB01600) against all ten proteins range from -8.422 to -5.727 kcal/mol and - 47.43 to -25.72 kcal/mol, respectively. Also, molecular fingerprinting helped us to understand the interaction pattern of Tiaprofenic acid among all the proteins. Further, we extended our analysis to the molecular dynamic simulation in a neutralised SPC water medium for 100 ns. We analysed the root mean square deviation, fluctuations, and simulative interactions among the protein, ligand, water molecules, and protein-ligand complexes. Most complexes have shown a deviation of <2 Å as cumulative understanding. Also, the fluctuations were lesser, and only a few residues showed the fluctuation with a huge web of interaction between the protein and ligand, providing an edge that supports that the protein and ligand complexes were stable. In the MTT-based Cell Viability Assay, Tiaprofenic Acid exhibited concentration-dependent anti-cancer efficacy against A549 lung cancer cells, significantly reducing viability at 100 μg/mL. These findings highlight its potential as a therapeutic candidate, urging further exploration into the underlying molecular mechanisms for lung cancer treatment.
Emerging global trends and development in forensic toxicology: A review

Shukla S, Khanna S, Gani Mir TU, Dalal J, Sankhyan D, Khanna K

J Forensic Leg Med, 2024 Apr;103:102675.
PMID: 38522117 DOI: 10.1016/j.jflm.2024.102675

This study conducts a comprehensive analysis of forensic toxicology research trends, publication patterns, author's contributions, and collaboration. Utilizing the Scopus database, we scrutinized 3259 articles across 348 journals spanning from 1975 to 2023. Analysis employed diverse software tools such as VOSviewer, RStudio, MS Excel, and MS Access to dissect various publication aspects. We observed a notable surge in publications post-2007, indicating heightened research interest. Leading contributors included the United States, Germany, and Italy, with Logan B.K. emerging as the most prolific author. Forensic Science International stood out as the primary journal, publishing 888 articles and accruing significant citations. Keyword co-occurrences such as "forensic toxicology," "forensic science," and "toxicology" underscored core thematic areas in the field. Moreover, extensive research collaboration, especially among Western nations in Europe, was evident. This study underscores the imperative for enhanced collaboration between developing and developed nations to foster further advancements in forensic science. Strengthened partnerships can catalyze innovation, facilitate knowledge dissemination, and address emerging challenges, thereby propelling the field of forensic toxicology toward new frontiers of discovery and application.
Illuminating Insights: Clinical Study Harnessing Pharmacoscintigraphy for Permeation Study of Radiolabeled Nimesulide Topical Formulation in Healthy Human Volunteers

Sharma N, Khanna K, Kumar N, Karwasra R, Janakiraman AK, Rajagopal MS

Assay Drug Dev Technol, 2023 Oct;21(7):325-330.
PMID: 37801663 DOI: 10.1089/adt.2023.053

An alternative to oral administration for the delivery of therapeutic substances is the topical route, which frequently has comparable efficacy but may have a better tolerability profile. Gamma scintigraphy is a noninvasive technique that involves the application of radioactive substances to conduct biodistribution studies of therapeutic substances delivered through various routes. Nimesulide (NSD) was radiolabeled with technetium pertechnetate (Technetium99m [99mTc]) and this radiolabeled drug complex (99mTc-NSD) was used to prepare a topical gel formulation. The permeation of the radiolabeled drug from the topical gel was determined by gamma scintigraphy on human volunteers. The region of interest was calculated for the quantification of permeated radiolabeled drugs. This was observed that the mean percentage permeation of 99mTc-NSD was found to be 0.32 ± 0.22 to 36.37 ± 2.86 at 5 and 240 min. It was demonstrated that gamma scintigraphy may be a noninvasive and reliable technique for the determination of drug permeation through topical routes.
Exploring nalbuphine loaded chitosan nanoparticles for effective pain management through intranasal administration: a comparative study

Khanna K, Sharma N, Karwasra R, Kumar A, Nishad DK, Janakiraman AK, et al.

J Drug Target, 2024 Sep 04.
PMID: 39229894 DOI: 10.1080/1061186X.2024.2397800

BACKGROUND: Intranasal drug delivery shows potential for brain access via olfactory and trigeminal routes.
PURPOSE: This work aimed to ensure brain availability of nalbuphine via the nasal route.
METHOD: Chitosan based nanoparticles loaded with nalbuphine were successfully prepared using ionic gelation method and characterised.
RESULT: SEM results revealed that the nanoparticles were spherical in shape, with an average size of 192.4 ± 11.6 nm. Zeta potential and entrapment efficiency was found 32.8 mV and 88.43 ± 7.75%, respectively. The X-ray diffractometry and DSC results unravel a profound understanding on the physical and thermal characteristics. The in-vitro release of nalbuphine from the nanoparticles was biphasic, with an initial burst release followed by a slow-release profile. In-vitro cell study on HEK-293 cells and microscopic images of brain tissue confirmed the safety profile of formulation. In-vivo efficacy studies on animal confirmed the effectiveness of developed intranasal formulation as compared to the standard therapy. The in-vivo pharmacokinetic studies showed that the prepared nanoparticles were able to efficiently deliver nalbuphine to the brain in comparison to the other body organs. Gamma scintigraphy images showed retention of the drug in the brain. Furthermore, the efficacy studies confirmed that the nanoparticles were found significantly more effective than the marketed formulation in pain management.
Nanoparticles toxicity: an overview of its mechanism and plausible mitigation strategies

Sharma N, Kurmi BD, Singh D, Mehan S, Khanna K, Karwasra R, et al.

J Drug Target, 2024 Feb 19.
PMID: 38328920 DOI: 10.1080/1061186X.2024.2316785

Over the last decade, nanoparticles have found great interest among scientists and researchers working in various fields within the realm of biomedicine including drug delivery, gene delivery, diagnostics, targeted therapy and biomarker mapping. While their physical and chemical properties are impressive, there is growing concern about the toxicological potential of nanoparticles and possible adverse health effects as enhanced exposure of biological systems to nanoparticles may result in toxic effects leading to serious contraindications. Toxicity associated with nanoparticles (nanotoxicity) may include the undesired response of several physiological mechanisms including the distressing of cells by external and internal interaction with nanoparticles. However, comprehensive knowledge of nanotoxicity mechanisms and mitigation strategies may be useful to overcome the hazardous situation while treating diseases with therapeutic nanoparticles. With the same objectives, this review discusses various mechanisms of nanotoxicity and provides an overview of the current state of knowledge on the impact of nanotoxicity on biological control systems and organs including liver, brain, kidneys and lungs. An attempt also been made to present various approaches of scientific research and strategies that could be useful to overcome the effect of nanotoxicity during the development of nanoparticle-based systems including coating, doping, grafting, ligation and addition of antioxidants.