Benzimidazole continues to be an intriguing scaffold in recent drug discovery, owing to its broad spectrum of pharmacological effects. In recent years, a variety of its derivatives, which included chalcone imines, hydrazones, and thiosemicarbazones, were actively investigated for their antitumor potential. In the search for new agents capable of treating kidney cancer, an analysis of a small series of 2-substituted benzimidazoles (45) using 3D-QSAR modelling was performed to determine the antiproliferative activities against cancer cell lines A-498. The biological activity was sufficient to establish a meaningful structure–activity relationship, providing a foundation for the design of more potent compounds. The activity-favouring and activity-disfavoring structural regions were clearly revealed using contour maps generated by the models. The CoMSIA/SHD model was one of the best developed, and its high statistical robustness (q2 = 0.751) and predictive power (R2 pred = 0.924) indicated its reliability. We designed five new derivatives of benzimidazole based on the QSAR results, which demonstrated potent inhibitory potential. Molecular docking studies were performed in order to investigate in detail their interaction modes with the aromatic receptor, and stable binding conformations at the active site have been found. The in silico pharmacokinetic studies suggested that these compounds have a favourable ADMET and bioavailability profile, reinforcing their suitability for in vitro testing. Two leads, L15 and L22, with better PKs properties and high-predicted activities, were subjected to a 100-ns MD simulation in complex with the aromatase target to investigate their stability. We also conducted a retrosynthetic analysis for L15 and L22, suggesting potential synthetic routes for experimental validation. Overall, these findings suggest that benzimidazole analogues could be promising candidates for treating RCC and possibly for blocking aromatase.

Benzotriazole, commonly referred to as BTAH, has garnered significant interest across several scientific disciplines due to its outstanding characteristics and wide-ranging applications. This document provides a concise overview of benzotriazole and its use in challenging corrosion scenarios. Furthermore, we emphasize the versatility of this molecule and the extensive research commitment associated with it. This thorough analysis examines the synthesis of benzotriazoles and their derivatives in-depth and encapsulates the numerous methods involved. Additionally, we conducted a thorough analysis of toxicity studies and the pertinent implications of benzotriazoles on human health, marine life, and the ecosystem. Our purpose is to provide readers with a thorough understanding of the potential dangers of this chemical by undertaking an extensive examination of associated risks and bad effects. During this review, we emphasize significant research discoveries and trends, offering useful insights into the current status of benzotriazole research and its future potential. The development of such research advances from 2010 to 2024.

The study aimed to explore the anticancer efficacy of indazole pharmacophore by analyzing a series of 109 derivatives of indazole as Tyrosine Threonine Kinase (TTK) inhibitors through quantitative activity relationship analysis using 2D and 3D QSAR techniques. The best 2D-QSAR model was generated by the MLR method, showing a high correlation coefficient (r²) of 0.9512, and good internal (q²), and external (pred_r²) cross-validation regression coefficients of 0.8998, and 0.8661, respectively. The residual values were modest, indicating good agreement between the observed and predicted pIC50 values, which suggested that the chosen model was predictably accurate. The 3D QSAR model, built using the SWF kNN approach, displayed a high internal cross-validation regression coefficient (q²) of 0.9132. Essential structural features/considerations in developing indazole as prospective anticancer medicines have been suggested. The study provides a reliable and predictive model for the prediction of anticancer activity of indazole derivatives. The identified essential structural features/considerations may be useful for the development of prospective anticancer medicines.

Fused heterocyclic derivatives have become an important scaffold nowadays, which could be used as a template in drug development and medicinal chemistry. Benzimidazole moiety is an imperious aromatic heterocycle which is frequently present in naturally occurring products such as purines, vitamin B 12 and histidine as well as synthesized bioactive compounds, indomethacin and albendazole, for example. This study comprises widespread and comprehensive literature analysis on chemical reactivity and biological properties associated with Benzimidazole containing molecules. Benzimidazole ring structure possesses an extensive variety of pharmacological activities in several medications of therapeutic interest against a variety of diseases such as hypertension, malaria, cancer, microbial diseases, inflammatory disorders, etc. Furthermore, this fused heterocycle benzimidazole core might interact with various anions and cations in addition to biomolecules over different reactions in the human body, therefore exhibiting wide-ranging biological activities such as antineoplastic, antibacterial and antifungal, anti-inflammatory and analgesic, antihypertensive, antiviral and antidepressant. In this review, we are focusing on the chemistry and recent biological activities, designing approaches, and SAR (structure-activity relationship) data of different benzimidazole-based analogues during the past years.

Under solvent free conditions and in presence of a base 3-(2-(subsituted-(trifluoromethyl)phenylamino)acetyl)-2H-chromen-2-one derivatives were synthesized by grinding technique. Structural investigations were carried out with IR studies, HRMS, ¹HNMR and ¹³CNMR. The compounds were checked for their in vitro anticancer activities against three different human cancer cell lines viz human breast cancer cell line (MCF-7), human cervical cancer cell line (HeLa) and human oral squamous cell carcinoma (SCC-40) using SRB method. All the title compounds showed low toxicity towards non-malignant PBMC cells indicating their tumour selectivity. The compounds exhibited good in vitro anti-proliferative potency at lower concentrations against HeLa and MCF-7 cell lines and remain moderately active against SCC-40.

Indolylimidazole compounds that contain both indole and imidazole rings have shown various biological and pharmacological activities. These indolylimidazole compounds have been synthesized and extracted from the plants. In this paper, we have reviewed biological activities of natural and synthesized indolylimidazoles and their various synthetic methods. In recent time, the substituted indolylimidazole derivatives have synthesized and reported in the presence of different kind of the catalysts such as strong protic acid HNO₃@nano SiO₂, Zn²⁺@KSF and acetic acid and Amberlyst A-15. This review paper is divided into two categories bases on bioactivities of natural and synthesized indolylimidazole derivatives.