Chemistry and Biochemistry: Research Progress Vol. 8

In silico Docking Analysis of a Hydrazone Derivative of 2-Amino-4-Thiazoleacetic Acid Hydrazide as a Potential Antimalarial and Anticancer Agent

2025-12-04T08:46:41+00:00

Hydrazide-hydrazones have recently gained great importance due to their diverse biological properties, including anti-inflammatory, antibacterial, antifungal, antituberculosis, antimalarial and anticonvulsant activities. This study aimed to synthesise and characterise a hydrazone compound (ATAPH) and to evaluate its in silico potential as an antimalarial and anticancer agent by investigating its interactions with selected protein targets. 2-amino-4-thiazoleacetic acid hydrazide (ATAH) was prepared from the reaction of ethyl-2-amino-4-thiazoleacetate with hydrazine hydrate. The hydrazone derivative, 2-(2-amino-1,3-thiazol-4-yl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide (ATAPH) was synthesised by the condensation reaction of 2-amino-4-thiazoleacetic acid hydrazide (ATAH) with 4-methoxybenzaldehyde. The synthesised compounds were characterised using spectro-analytical methods. The in silico docking studies of the synthesized compounds were performed against some antimalarial targets; P. falciparum lactase dehydrogenase (PfLDH) (PDB ID: 1U5A), P. falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) (PDB ID: 3UM8), P. falciparum dihydrorotate dehydrogenase (PfDHODH) (PDB ID: 6I55) and some anticancer targets; Epidermal Growth Factor Receptor (EGFR) (PDB ID: 3POZ), and Selective Androgen Receptor Modulator (SARM) (PDB ID: 3V49). The oral bioavailability and drug-like properties of the compounds were determined using the Lipinski rule of 5 (RO5). ATAH has a molecular weight of 172.21, 3 hydrogen bond donors (HBD), 3 hydrogen bond acceptors (HBA) and log P of –0.58. ATAPH has a molecular weight of 290.34, 2 hydrogen bond donors (HBD), 4 hydrogen bond acceptors (HBA) and log P of 1.61, indicating favourable drug-like characteristics. The in silico docking studies revealed that the antimalarial activity was higher than the anticancer activity. ATAPH exhibited better binding affinity compared to ATAH, indicating its potential as a promising antimalarial and anticancer agent. The physicochemical properties revealed the drug-likeness ability of the compounds. Further in vitro and in vivo analysis of these compounds should be carried out to validate these findings.

Simulation and Economic Evaluation of an Industrial Plant Producing Formalin

2025-12-04T08:50:33+00:00

The chemical industry has the goal of generating profits, but the expenses involved in its construction and operation are high. Making bad decisions leads to big losses. In this context, computer simulation becomes fundamental in the development of any project in the chemical industry, from the attempt to optimise equipment to the implementation of a new industrial plant. Simulation allows a consistent and detailed approach to reality. In this work, the economic evaluation of a formalin plant was made. Formalin is the aqueous formaldehyde solution, marketed at 25 to 56% wt. UniSim^®Design Suite R390.1 software was used to perform the computer simulation of the plant. The capital and operational costs were estimated using concepts based on reference literature. Economic feasibility was analysed by calculating net present value and internal rate of return, considering two distinct values for the interest rate, 10% and 15%. For the first, the venture was proved feasible and attractive. For the second, the feasibility was not achieved.

Comparative Study of the Structural, Optical and Antibacterial Properties of CaO/ rGO- CaO Nanocomposites

2025-12-04T08:53:52+00:00

Recently, graphene-based materials decorated with metal/metal oxide nanoparticles have gained great interest among researchers owing to their wide range of technological applications. Herein, we have synthesised reduced graphene oxide-calcium oxide nanocomposites (rGO-CaO) by a wet chemical route using a simple one-pot synthesis technique. Graphene oxide was synthesised via modified Hummer’s method and CaO nanoparticles were synthesised using a wet chemical method. Multi-characterisation techniques like X-ray diffractometry (XRD), field emission scanning electron microscopy (FESEM), photoluminescence (PL) spectroscopy and UV-visible spectroscopy were employed to compare the structural and optical properties of CaO and rGO-CaO nanocomposites. Morphological examination revealed the growth of CaO nanoparticles onto the surface of rGO sheets. PL emission intensity of rGO-CaO nanocomposites was found to be greater than that of pure CaO nanoparticles. The antibacterial activity of the prepared samples was compared using Gram-negative E. coli bacteria.

Susceptibility to Antimalarial Drugs of Plasmodium falciparum Isolates from Keffi Metropolis, Nasarawa State, Nigeria

2025-12-04T08:57:54+00:00

Background: Malaria remains a major public health challenge in Sub-Saharan Africa, with Plasmodium falciparum being one of the five species infecting humans. Despite the use of antimalarial drugs in the treatment of malaria, there is an emergence and spread of Artemisinin-resistant parasites, which have raised serious concerns. The increasing resistance of Plasmodium species to antimalarial drugs necessitates periodic susceptibility testing to monitor and detect resistant strains.

Aim: This study aimed to determine the Susceptibility to Antimalarial Drugs of Plasmodium falciparum Isolates from Keffi Metropolis, Nasarawa State, Nigeria.

Methodology: This hospital-based descriptive study was conducted at the Department of Microbiology, Faculty of Natural and Applied Sciences, Nasarawa State University, Keffi, between December 2024 and April 2025. A total of 385 blood samples were collected and screened for malaria parasites by microscopy. Species-specific screening was done using a Rapid Diagnostic Test (RDT). Stock and working solutions of selected antimalarial drugs were prepared using standard protocols. The parasite cultivation and its susceptibility to selected antimalarial drugs were determined using the WHO protocol. Matured schizonts were quantified. The degree of antimalarial drug inhibition of scizont maturation was determined and the drug's 50% inhibitory concentration (IC₅₀) required to prevent parasite schizont maturation, indicating resistance, was determined. Using microscopy as the gold standard, the performance of the Rapid Diagnostic Test (RDT) was compared to it using MedCalc version 22.009 statistical package (MedCalc Software Ltd. Diagnostic test evaluation calculator).

Results: Malaria prevalence by microscopy was 29.9% (95% CI = 25.34 to 34.71%) and 26.7% by RDT. The RDT had a sensitivity of 89.6% (95% CI = 82.48% to 94.49%), specificity of 100.00% (95% CI = 98.64% to 100.00%), Positive Predictive Value of 100.00% (95% CI = 96.48% to 100.00%); and Negative Predictive Value of 95.8% (95% CI = 92.94% to 97.46%). The accuracy of the RDT was 96.88% (95% CI = 94.62 to 98.38%). Six out of the 35 isolates showed 17.1% resistance to Artemether + Lumafantrine.

Conclusion: Malaria is present in the study population and is resistant to some of the antimalarial drugs in use. The need to also explore the reintroduction of Chloroquine in the treatment of malaria may also be considered since it is cheap, effective, readily available and a quick parasite clearance antimalarial drug. The need for periodic antimalarial drug surveillance to determine the efficacy of drugs in use is highly recommended.

Uridine Derivatives as Potential Human Gene Protein Inhibitors

2025-12-20T08:59:44+00:00

Uridine (Urd) is a promising biochemical modulator to reduce host toxicity caused by 5-fluorouracil (5-FU) without impairing its antitumor activity. Elevated doses of Urd are required to achieve a protective effect against 5-FU toxicity, but exogenous administration of Urd is not well-tolerated. Selective inhibitors of human uridine phosphorylase (hUP) have been proposed as a strategy to increase Urd levels. Nucleosides and their analogues are well-known classes of clinically useful medicinal agents with antiviral and anticancer activities. In our study, two new series of nucleoside derivatives were synthesised from uridine (1) through a facile two-step reaction involving direct acylation, which afforded 5′-O-acyl uridine derivatives in reasonably good yields. These intermediates were further converted into two series of 2′,3′-di-O-acyl derivatives to evaluate their antimicrobial activity. The newly synthesised compounds were characterised by physicochemical, elemental, and spectroscopic analyses and subsequently tested in vitro against selected human and plant pathogenic strains. The results demonstrated moderate to good antibacterial and antifungal activities, with the compounds showing greater efficacy against fungal phytopathogens than bacterial strains. Notably, some compounds exhibited superior antimicrobial activity compared with standard antibiotics. Minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) tests were performed for five selected compounds (6, 11, 13, 16, and 17) based on their biological activity. Furthermore, all synthesised derivatives were optimised using density functional theory (DFT, B3LYP/3-21G) to predict their thermal stability and molecular orbital properties. Molecular docking studies were conducted using the human gene-encoded protein 5WS1 to evaluate their binding affinity and interaction modes. Additionally, pharmacokinetic properties were assessed through ADMET and SwissADME analyses, revealing improved profiles. Structure–activity relationship (SAR) analysis was also performed. Overall, these findings suggest that the synthesised compounds could serve as promising leads for the development of novel antimicrobial agents with enhanced biological efficacy for future pharmaceutical applications.

Assessment of Insulin Resistance in Women with Polycystic Ovary Syndrome

2025-12-20T09:05:35+00:00

Background: Polycystic ovary syndrome (PCOS) is a complex, multifactorial endocrine disorder affecting 5%- 10% of all women of reproductive age. Insulin resistance (IR), a subnormal target tissue response to a given amount of insulin, is a common feature, but not a diagnostic criterion of PCOS. Due to the severe consequences PCOS exerts on the health and lifestyle of the affected women and IR adding upon those risks, it is of utmost importance to unravel the intricate pathophysiologic cross-link between PCOS and IR.

Objectives: The aim of this study is to evaluate the intricate pathophysiologic cross-link between PCOS and IR. To determine if Homeostatic model assessment (HOMA) & Glucose insulin ratio (G:I) can be used as a simple marker to identify PCOS patients at risk for Impaired Glucose Tolerance (IGT) and Type II diabetes mellitus (DM).

Methodology: This hospital-based cross-sectional study was carried out in the Department of Biochemistry in collaboration with the Gynaecology & Obstetrics Department, Rajarajeswari Medical College and Hospital, Bengaluru. It was done over a period of 6 months from February 2015 to July 2015. The study was conducted with 85 women, 45 PCOS cases (USG diagnosed) and 40 controls (with regular menstrual cycle) in the age group of 20-40 years. Insulin resistance indices, namely, Fasting Insulin, Glucose insulin ratio (G:I) and Homeostatic model assessment (HOMA) were calculated from the values of Fasting blood sugar and fasting Insulin estimated by Chemiluminiscence immunoassay. Cases and controls were further subdivided based on age as Group I (20-30 yrs) and Group II (31-40 yrs).

Results: Fasting blood sugar, fasting insulin, G:I and HOMA were significantly higher (P = 0.0137, 0.0018, 0.0475 and 0.0047, respectively) in cases than in controls. IR was found in 31 out of 45 (68.88%) by the G:I ratio, 26 out of 45 (57.77%) cases by HOMA (<2.5) and 15 out of 45 (33.33%) by Fasting Insulin. There was no significant difference between cases and controls with respect to age, BMI and waist circumference (P = 0.7342, 0.3538 and 0.4841, respectively). When the cases were subdivided, BMI was significantly higher (P 0.0001) in Group II as compared to Group I. IR markers like Fasting insulin, and HOMA were higher in Group I compared to Group II, but not statistically significant.

Conclusion: Fasting Insulin, HOMA and G:I can be used as a simple, practical and effective marker to identify PCOS patients who are at risk of Type II DM. The data suggests that patients having Fasting Insulin > 20 IU, HOMA >2.5 & G:I < 4.5 should be closely monitored and considered as high risk for Type II DM. Since this study was cross-sectional, a longitudinal study as a prospective cohort study, is needed to evaluate the predictive value of HOMA and G:I ratios for future development of IGT and type II diabetes in PCOS patients. Additionally, as the research was conducted at a single centre with a small sample size, future studies should involve larger, multicenter cohorts to further explore the intricate pathophysiologic relationship between PCOS and insulin resistance.

Zizyphus mauritiana as a Source of Tannins with Antibacterial and Antiplasmodial Activities

2025-12-20T09:09:12+00:00

Background: In Africa and other countries where malaria is endemic, traditional medicinal plants are frequently used to treat or cure malaria. Ziziphus mauritiana, a tropical fruit tree species belonging to the family Rhamnaceae, is used in African traditional medicine against different symptoms and diseases.

Aim: This study was designed to evaluate tannins extracted from Ziziphus mauritiana as a source of potential antimalarial and antimicrobial agents in Mali.

Methodology: The collection of plant materials, tannins extraction, antibacterial activity evaluation were done at the University of Sciences, Techniques and Technologies of Bamako, Mali and antiplasmodial activity assessment at Department of Microbiology and Immunology, Weill Cornell Medicine, New York, United States of America, between September 2013 and February 2014. The tannins were extracted from leaves of Z. mauritiana collected around Bamako, Mali. Antiplasmodial activity was evaluated against 3D7 (chloroquine-sensitive) and Dd2 (chloroquine-resistant) strains of Plasmodium falciparum using the fluorescence-based SYBR® green I method. Antibacterial activity of tannins was evaluated by the disc diffusion method against strains of Escherichia coli, Salmonella Typhi, Streptococcus and Staphylococcus aureus donated by the National Research Institute in Public Health in Mali and collected from infected patients suffering from different diseases. The Kruskal–Wallis H test for data of zone of inhibition was used with the Statistical Package for the Medical Sciences version 17.0.

Results: The tannin extracts from leaves of Z. mauritiana demonstrated moderate antibacterial activity (average 7-9 mm diameter of inhibition zone) on tested strains. Tannins extracted from leaves of Z. mauritiana showed moderate antiplasmodial activity against 3D7 P. falciparum (46.9±1.12 μg/mL) and against Dd2 P. falciparum strains (67.8±2.39 μg/mL). They also showed an antibacterial activity on different bacterial strains, showing important inhibition zones. Especially, they were more active on Streptococcus than Escherichia coli, Salmonella typhi, and Staphylococcus aureus.

Conclusion: Tannins extracted from Z. mauritiana demonstrated good antiplasmodial and antibacterial activities. It could be regarded as effective and studied for further consideration as a complementary medicine source of antimicrobials against most multidrug-resistant bacteria and other parasites. These data confirm the potential use of tannins as a key element in antimalarial and antibacterial drug development.

High-Performance Liquid Chromatographic Method Development and Validation for Cefdinir Assessment Using Tinidazole as an Internal Standard in Bulk and Pharmaceutical Dosage Forms

2025-12-20T09:14:04+00:00

Cefdinir is a semi-synthetic oral antibiotic belonging to the cephalosporin family of antibiotics. For the estimation of the drug Cefdinir, several methods are available in the literature. The aim of this study was to develop a faster method for eluting Cefdinir. The present work involves a rapid and reproducible HPLC method, which was developed and comprehensively validated for the estimation of the drug cefdinir in the bulk drug and pharmaceutical dosage forms. Tinidazole was used as an internal standard. The method addresses challenges such as long run times, unstable retention behaviour, and inadequate resolution. Chromatographic separation was achieved using a C18 column under isocratic conditions with a mobile phase tailored for optimal peak shape and robustness. Validation followed ICH Q2(R1) guidelines, demonstrating excellent linearity (r² ≥ 0.999), precision (%RSD ≤ 2%), and accuracy (98–102% recovery). The method further exhibited strong ruggedness and robustness under deliberate variations. These results confirm the suitability of the developed method for routine quality-control applications. The validated method was successfully applied to the commercially available pharmaceutical dosage forms.