Journal of Pharmaceutical Sciences and Computational Chemistry

Journal of Pharmaceutical Sciences and Computational Chemistry

J. Pharm. Sci. Comput. Chem.  |  JPSCC

Journal of Pharmaceutical Sciences and Computational Chemistry (JPSCC) is a peer-reviewed, open-access scholarly journal launched in 2025 by Sami Publishing Company in cooperation with the Iranian Chemical Science and Technologies Association. The journal provides an international platform for original research in pharmaceutical sciences and computational chemistry, including relevant experimental, theoretical, and applied studies. Contributions are assessed for their scientific quality, methodological rigor, originality, and relevance to the journal's Aims and Scope.

JPSCC operates a fee-free open-access publishing model. There are no submission fees, article processing charges (APCs), peer-review fees, acceptance fees, or publication fees. Published articles are freely accessible to readers without a subscription. Manuscripts undergo editorial screening and independent peer review in accordance with the journal's published policies.

The journal is published quarterly (four issues per year). Authors should consult the journal's Guide for Authors and publication ethics policies before submission.

Publication identifiers

Publisher DOI prefix (mEDRA): 10.48309
Official website: jpscc.samipubco.com

Published Issues and Articles

This page brings together the published issues of the Journal of Pharmaceutical Sciences and Computational Chemistry. Issues and their articles are arranged chronologically by volume and issue, with abstracts, graphical abstracts, DOI links, and downloadable full-text PDFs.

Published Articles in This Issue

Volume 2, Issue 1 · Winter 2026

Pages 1–90

View the Original Journal Issue ↗
Original Research Article
Graphical abstract: Integrated HPLC–HPTLC Characterization of Methanolic Extracts of Hemidesmus indicus (Root) and Dioscorea bulbifera (Tuber) Based on Rutin and Gallic Acid

Integrated HPLC–HPTLC Characterization of Methanolic Extracts of Hemidesmus indicus (Root) and Dioscorea bulbifera (Tuber) Based on Rutin and Gallic Acid

Mariya J. Rasool; Rafik U. Shaikh

2026 | Volume 2, Issue 1 | Pages 1–7

DOI: 10.48309/jpscc.2026.571878.1036

ABSTRACT
Dioscorea bulbifera (DB) and Hemidesmus indicus (HI) are widely recognized ethnomedicinal plants in Ayurveda that are traditionally used for managing metabolic disorders, oxidative stress, and diabetes. The present study aimed to establish a reliable comparative phytochemical profile of methanolic extracts of DB (tuber) and HI (root) using integrated High-Performance Thin-Layer ... More
Dioscorea bulbifera (DB) and Hemidesmus indicus (HI) are widely recognized ethnomedicinal plants in Ayurveda that are traditionally used for managing metabolic disorders, oxidative stress, and diabetes. The present study aimed to establish a reliable comparative phytochemical profile of methanolic extracts of DB (tuber) and HI (root) using integrated High-Performance Thin-Layer Chromatography (HPTLC) and High-Performance Liquid Chromatography (HPLC), using rutin and gallic acid as marker flavonoids and phenolic compounds, respectively. Preliminary qualitative phytochemical screening confirmed the presence of phenols and flavonoids in both extracts; alkaloids were detected exclusively in HI, and terpenoids were absent in both plants. HPLC based quantitative analysis revealed marked differences in flavonoid and phenolic contents between the two species. The HI extract exhibited a prominent rutin peak at a retention time of 2.810 min with a relative concentration of 97.14%, whereas DB showed a corresponding peak at 2.821 min with a significantly lower relative concentration of 50.71%, indicating nearly a two-fold higher flavonoid abundance in HI compared to DB. HPTLC fingerprinting further demonstrated distinct and reproducible chromatographic bands corresponding to the marker compounds in both plant extracts, confirming their characteristic phenolic and flavonoid compositions. Overall, the integrated HPTLC–HPLC analysis provides a robust and reproducible framework for the authentication, standardization, and comparative evaluation of DB and HI, while the observed quantitative differences underscore their differential therapeutic potential, particularly regarding antidiabetic and antioxidant applications.
Original Research Article
Graphical abstract: Structure-Based Drug Repurposing of Clinically Approved Antivirals for Chikungunya Virus: A Target-centric Docking Approach Utilizing Alphavirus Therapeutic Insights

Structure-Based Drug Repurposing of Clinically Approved Antivirals for Chikungunya Virus: A Target-centric Docking Approach Utilizing Alphavirus Therapeutic Insights

Choudhary Nawaz Usman; Inamdar Mehroz Sameen; Khan Aafreen A. Raheman; Khan Arisha Iram; Mohd Sayeed Shaikh

2026 | Volume 2, Issue 1 | Pages 8–32

DOI: 10.48309/jpscc.2026.565198.1034

ABSTRACT
Chikungunya virus (CHIKV) remains a major global health threat due to its rapid transmission, debilitating arthralgia, and absence of approved antiviral therapy. This study employed a structure-based drug repurposing strategy targeting key viral proteins (E1, E2, NSP2, and P62) and the host entry receptor MXRA8, which play essential roles in ... More
Chikungunya virus (CHIKV) remains a major global health threat due to its rapid transmission, debilitating arthralgia, and absence of approved antiviral therapy. This study employed a structure-based drug repurposing strategy targeting key viral proteins (E1, E2, NSP2, and P62) and the host entry receptor MXRA8, which play essential roles in viral attachment, membrane fusion, replication, and virion maturation. Clinically approved antiviral and immunomodulatory compounds were systematically screened using molecular docking performed through AutoDock Vina, PyRx 0.8, Discovery Studio, and UCSF Chimera to identify potential inhibitors with favorable binding affinities and interaction profiles. Sixteen drugs were evaluated for their binding interactions, ADMET behavior, and toxicity characteristics. Paritaprevir exhibited the highest affinity toward the E1/E2 protease complex (–10.8 kcal/mol), while Ledipasvir demonstrated strong multi-target potential with notable affinity for E1/E2 (–10.7 kcal/mol) and NSP2 (–9.3 kcal/mol). Eptifibatide acetate showed the strongest binding to MXRA8 (–10.2 kcal/mol), forming extensive hydrogen bond networks, and Sorafenib displayed the best interaction with SQSTM1 (–8.8 kcal/mol) through unique halogen-mediated stabilization. ADMET profiling revealed that Rimantadine, Ruxolitinib, Naringenin, and silymarin derivatives possessed favorable bioavailability and safety margins, whereas Obatoclax exhibited the highest predicted toxicity. Collectively, these findings highlight Paritaprevir, Ledipasvir, and Eptifibatide acetate as potent multi-target antiviral candidates, while Rimantadine emerges as a low-risk repurposing option. This comprehensive target-centric screening provides mechanistic insights and establishes a strong foundation for further optimization, in vitro validation, and therapeutic development against CHIKV infections.
Original Research Article
Graphical abstract: Evaluation of Antiulcer Activity of Ethanolic Extracts of Tinospora cordifolia Aerial Parts and Psidium guajava Stem Bark in Pyloric Ligation–Induced Gastric Ulcer Model in Albino Wistar Rats

Evaluation of Antiulcer Activity of Ethanolic Extracts of Tinospora cordifolia Aerial Parts and Psidium guajava Stem Bark in Pyloric Ligation–Induced Gastric Ulcer Model in Albino Wistar Rats

Nampelly Karnakar; Ramana Hechhu; Sajja Ravindra Babu; Ramya Krisha Ravuri

2026 | Volume 2, Issue 1 | Pages 33–44

DOI: 10.48309/jpscc.2026.570362.1035

ABSTRACT
The present study evaluated the antiulcer potential of ethanolic extracts of the aerial parts of Tinospora cordifolia (EETC) and the stem bark of Psidium guajava (EEPG) using a pyloric ligation–induced gastric ulcer model in albino Wistar rats. Gastric ulcers were induced by pyloric ligation, a well-established method for assessing ulcerogenesis ... More
The present study evaluated the antiulcer potential of ethanolic extracts of the aerial parts of Tinospora cordifolia (EETC) and the stem bark of Psidium guajava (EEPG) using a pyloric ligation–induced gastric ulcer model in albino Wistar rats. Gastric ulcers were induced by pyloric ligation, a well-established method for assessing ulcerogenesis and gastric acid secretion. The extracts were administered orally as a 1:1 combination of EETC and EEPG at doses of 200 and 400 mg/kg, while ranitidine (150 mg/kg) served as the standard drug. Gastric volume, pH, free acidity, total acidity, bound acidity, ulcer index, gastric lesion length, ulcer severity score, and ulcer number were evaluated, along with percentage protection and percentage inhibition. Treatment with the combined extract produced a dose-dependent reduction in gastric volume and acidity, with a concomitant increase in gastric pH. The 400 mg/kg dose showed pronounced gastroprotective effects compared to the ligation control (P < 0.01). Both dose levels significantly reduced ulcer index, ulcer number, and gastric lesion length, showing comparable efficacy to ranitidine. These findings indicate that the combined ethanolic extracts of Tinospora cordifolia and Psidium guajava exert protective effects against pyloric ligation–induced gastric ulcers, supporting their potential use in ulcer management.
Original Research Article
Graphical abstract: Phytochemical characterization and HPLC analysis of caralluma fimbriata wall: An integrated investigation of bioactive secondary metabolites

Phytochemical characterization and HPLC analysis of caralluma fimbriata wall: An integrated investigation of bioactive secondary metabolites

Divya Avasthi; Kulbhushan Pawar

2026 | Volume 2, Issue 1 | Pages 45–51

DOI: 10.48309/jpscc.2026.579020.1040

ABSTRACT
Background and objecive: Caralluma fimbriata Wall, a succulent medicinal plant of the Apocynaceae family, has been traditionally utilized in various therapeutic applications including metabolic disorders, appetite regulation, and diabetes management. Despite its ethnomedicinal importance, comprehensive analytical characterization of its bioactive constituents remains limited. This investigation aimed to conduct systematic phytochemical ... More
Background and objecive: Caralluma fimbriata Wall, a succulent medicinal plant of the Apocynaceae family, has been traditionally utilized in various therapeutic applications including metabolic disorders, appetite regulation, and diabetes management. Despite its ethnomedicinal importance, comprehensive analytical characterization of its bioactive constituents remains limited. This investigation aimed to conduct systematic phytochemical screening and chromatographic profiling of C. fimbriata extracts to identify and characterize the major secondary metabolites responsible for its therapeutic activities.
Methods: Fresh plant specimens were collected, authenticated, and processed for extraction using methanol and aqueous solvents. Qualitative phytochemical screening was performed using standard chemical tests. High-performance liquid chromatography (HPLC) analysis was conducted using a C18 column with acetonitrile-water mobile phase system and multi-wavelength detection at 210, 230, 254, and 280 nm.
Results: Phytochemical analysis revealed the presence of alkaloids, flavonoids, phenolic compounds, tannins, saponins, terpenoids, steroids, and glycosides with differential solvent-dependent extraction patterns. HPLC chromatographic analysis demonstrated distinct retention profiles with major peaks identified at 5.557, 7.923, 12.047, 15.047, 16.736, 20.802, 23.183, 24.731, 33.760, 38.118, and 43.925 minutes, indicating the presence of diverse bioactive compounds with varying polarities.
Conclusion: The comprehensive analytical profile confirms the chemical diversity of C. fimbriata, providing scientific validation for its traditional therapeutic applications. The identified secondary metabolites, particularly pregnane glycosides, flavonoids, and phenolic compounds, may contribute to the plant''''s reported anti-obesity, antidiabetic, and cardioprotective effects. These findings establish a foundation for standardization, quality control, and further pharmacological investigations of this medicinally important species.
Review Article
Graphical abstract: Smart Magnetic Iron Oxide–Based Nanocarriers: A transformative paradigm for targeted and controlled drug delivery

Smart Magnetic Iron Oxide–Based Nanocarriers: A transformative paradigm for targeted and controlled drug delivery

Ayush A. Shinde; Mayur D. Nandeshwar; Aditya D. Deohans; Arti S. Shinde; Manasi M. Choudhari; Swati P. Deshmukh

2026 | Volume 2, Issue 1 | Pages 52–74

DOI: 10.48309/jpscc.2026.571931.1037

ABSTRACT
Magnetic iron oxide nanocarriers (MIONs) have gained significant attention in drug delivery due to their unique magnetic responsiveness, biocompatibility, and ability to enable site-specific targeting. This review summarizes recent advances in the design and biomedical applications of MION-based drug delivery systems. Particular emphasis is placed on the structural characteristics of ... More
Magnetic iron oxide nanocarriers (MIONs) have gained significant attention in drug delivery due to their unique magnetic responsiveness, biocompatibility, and ability to enable site-specific targeting. This review summarizes recent advances in the design and biomedical applications of MION-based drug delivery systems. Particular emphasis is placed on the structural characteristics of MIONs, including particle size, morphology, and surface chemistry, which critically influence magnetic behavior, biodistribution, and drug release performance. Common synthesis approaches such as co-precipitation, thermal decomposition, hydrothermal, and microemulsion methods are discussed, along with surface functionalization strategies using polymers, lipids, and targeting ligands to improve stability and targeting efficiency. Key mechanisms enabling targeted and controlled drug delivery, including magnetic guidance, magneto-thermal release, and stimuli-responsive systems (pH, temperature, and magnetic field), are also highlighted. The review further outlines major biomedical applications of MIONs in targeted chemotherapy, gene delivery, antimicrobial therapy, and theranostic platforms that combine diagnosis and treatment. Emerging applications in neurological and cardiovascular therapies are also discussed. Despite significant progress, challenges such as toxicity concerns, aggregation, and limited clinical translation remain. Future perspectives focus on the integration of artificial intelligence, magnetic biosensing technologies, hybrid nanoplatforms, and green synthesis approaches to develop safer and more efficient magnetic nanocarriers for next-generation targeted drug delivery.
Original Research Article
Graphical abstract: Decoding Substituent-Controlled Singlet-Triplet Signatures of Silylenes: A DFT Study on Divalent Silicon Species

Decoding Substituent-Controlled Singlet-Triplet Signatures of Silylenes: A DFT Study on Divalent Silicon Species

Mehdi Nabati

2026 | Volume 2, Issue 1 | Pages 75–90

DOI: 10.48309/jpscc.2026.574776.1039

ABSTRACT
The electronic structure and singlet–triplet characteristics of a series of divalent silicon species, SiRâ‚‚ (R = H, F, Cl, Br, Me, Et, iPr, tBu, Ph), were systematically investigated using density functional theory (DFT). Geometry optimizations and frequency analyses confirmed all stationary points as true minima. The effects of substituents on ... More
The electronic structure and singlet–triplet characteristics of a series of divalent silicon species, SiRâ‚‚ (R = H, F, Cl, Br, Me, Et, iPr, tBu, Ph), were systematically investigated using density functional theory (DFT). Geometry optimizations and frequency analyses confirmed all stationary points as true minima. The effects of substituents on structural parameters, energetics, charge distribution, polarizability, and spectroscopic signatures were analyzed in both singlet and triplet states. Singlet–triplet energy gaps corrected for zero-point energy reveal a pronounced preference for the singlet state across the entire series, with strong substituent dependence. Frontier molecular orbital analysis and global reactivity descriptors highlight substantial variations in electrophilicity and chemical softness induced by both substituent identity and spin state. Molecular electrostatic potential (MEP) maps clearly demonstrate the ambiphilic nature of singlet silylenes, characterized by well-separated electrophilic and nucleophilic regions, in contrast to the more diffuse electronic distribution of triplet species. Furthermore, calculated 29Si NMR parameters and NBO analyses provide direct spectroscopic and orbital-level fingerprints distinguishing the two spin states. Overall, this study offers a comprehensive substituent-controlled framework for understanding singlet–triplet electronic signatures in silylenes, providing valuable insights for their reactivity and experimental identification.