Ligand Based Multi-Targeted Molecular Docking Analysis o f Terpenoid Phytoconstituents as Potential Chemotherapeutic Agents Against Breast Cancer: An In Silico Approach

Breast cancer is one of the most common cancers in women all around the world and is a dominant cause of deaths occurring all around the globe. The available potent drugs for breast cancer show adverse effects and resistance and are found to be ineffective in patients. The high cost of currently available cancer therapy and certain limitations of current treatment make it necessary to search for novel, cost-effective and efficient methods of cancer treatment. Phytochemicals are directly involved in treatment or precursors to synthesize useful drugs. Therefore, in the current investigation, 500 terpenoid phytoconstituents and five proteins associated with breast cancer including EGFR, ERα, HER2, NF-κB and Topo IIa were selected from various databases. Selected compounds were screened for their molecular properties based on Lipinski's rule of five resulting in 235 compounds exclusion. Drug-likeness and PAINS alert properties were predicted using pkCSM and SwissADME web servers which led to the omission of 43 compounds. The remaining 222 compounds were screened to predict their ADMET properties and based on these results, 117 compounds were selected to predict the anti-breast cancer potential. Finally, 73 compounds, which showed anti-breast cancer activity prediction, were virtually screened and the top four best-scoring compounds were selected as lead-like molecules and docked with the five respective breast cancer targets. The results showed that the top four lead-like molecules exhibited greater binding affinity and lesser toxicity than the standard drugs namely 4–Hydroxytamoxifen, Daunorubicin, Erlotinib and Lapatinib. Keywords: ADMET, Breast cancer, Chemotherapeutic agents, In silico analysis, Molecular docking, Terpenoid

The future of cervical cancer prevention: advances in research and technology

This article provides an informative overview of the current situation and future trends in cervical cancer prevention. Cervical cancer remains a significant public health concern worldwide and is characterized by notable variations in both incidence and mortality rates between developed and developing countries. This underscores the importance of understanding the pathophysiology of cervical cancer, stressing the involvement of high-risk HPV types. The presence of supplementary risk factors facilitates the transition from infection to cancer. This review examines current preventive methods, including the success of HPV vaccines such as Gardasil and Cervarix, and the effectiveness of screening techniques, from cytology to HPV DNA testing. It noted the limitations faced by primary and secondary preventive measures, particularly in low-resource settings, which include access to vaccines and effective screening procedures. Emerging technologies in cervical cancer prevention, such as liquid-based cytology, molecular testing, and AI, promise to improve early detection and diagnosis accuracy and efficiency. The potential of precision medicine to customize treatment based on individual risk factors was discussed. It explores the innovation in genetic editing techniques, such as CRISPR/Cas9, in targeting HPV oncoproteins, the advent of immunotherapy, the role of tumor-infiltrating lymphocytes, and the prospects of biomarkers in improving early detection. Research and technological advancements are leading to transformative changes in cervical cancer prevention. These developments suggest a path toward improved screening, diagnosis, and treatment that could significantly reduce the global burden of the disease. However, realizing the full potential of these advances requires inclusive research and international collaboration to overcome access disparities, particularly in resource-limited settings

Silver Complexes as Anticancer Agents: A Perspective Review

Metal complexes gained more attention in the medical field, particularly cancer treatment, due to their enhanced potential and redox ability. These complexes exhibited more significant antiproliferation potential by triggering the generation of reactive oxygen species (ROS), altering cell membrane, changing cell redox potential and by DNA replication inhibition. Platinum-based metal complex Cisplatin was prepared. It was widely used in treating lung, breast, ovarian and testicular cancers; however, these complexes showed many adverse effects such as renal insufficiency and electrolyte abnormalities, neurotoxicity, ototoxicity, nausea, vomiting and drug resistance. To overcome these side effects and drug resistance mechanisms, silver metal is highly employed as a cytotoxic agent by DNA binding through the formation of disulphide bonds. Moreover, silver complexes exhibited more significant cytotoxicity with the lowest toxicity. This review highlighted silver complexes' anticancer and cytotoxic potential with various bioactive ligands

MODEL-BASED SYSTEMS ENGINEERING SIMULATION FRAMEWORK FOR ROBOT GRASPING

Constant rise in industrial usage of robots for commercial applications has led to the need for rapid, efficient, and reliable robotic system development processes. Integration of tools from various disciplines to perform design space exploration,taking into consideration the stakeholder and system requirements, is one major step in regards to this. In this thesis, we apply Model-Based Systems Engineering (MBSE) principles to a simple pick and place task. We do this by integrating Cameo Systems Modeling Language (SysML) tool, CoppeliaSim robot simulator, and Gurobi Optimizer to facilitate and accelerate the design process for a robot grasping system. A simulation based Verification & Validation approach supports design space exploration to obtain optimal design solutions, thereby leading to successful and profitable deployment and operation

A Review on Chemistry, Synthesis and Biological Applications of Chalcone-based Schiff Bases

Heterocyclic compounds are an important class of compounds in the field of pharmaceutical and synthetic organic chemistry. The Schiff bases contain azomethine linkages which are obtained by the condensation of aldehyde/ketone with amines. Among the various types of Schiff bases, the chalcone-based Schiff bases play a vital role in the treatment of various ailments and various applications, which can be synthesized by using different types of chalcones as the starting materials. These types of compounds were synthesized by using various techniques like conventional means of synthesis, microwave-assisted reaction, heterocyclic catalyst-mediated synthesis and also by means of trituration. The chalcone or bis-chalcone-based Schiff bases and their derivatives contain -C=N linkage which exhibits various activities including antimicrobial, anticancer, antioxidant, antidiabetic and immunosuppressant activities. Beyond these activities, these types of Schiff bases are also used in various chemical industries and fluorescent sensors, which also play a major role in the field of synthetic organic chemistry and coordination chemistry as intermediates. This review discusses the numerous synthetic strategies along with their applications in the field of medicine. Thus, this review will be helpful in developing more effective drug-like scaffolds for use in future drug design. Keywords: Schiff bases, Chalcone-based Schiff bases, Antimicrobial, Anticancer, Antioxidant, Biological Application

Therapeutic aspects of biologically potent vanillin derivatives: A critical review

4-hydroxy 3-methoxy benzaldehyde (Vanillin) is an aromatic phenolic aldehyde with unique chemical properties and pharmacological impact. Because of its potent nature, it acts as a lead for drug discovery and development techniques. Heterocyclic compounds with vanillin moiety were efficacious and thrive against many emerging infectious diseases, which can also lead to develop numerous fused heterocyclic vanillin derivatives and various heterocyclic compounds such as pyrimidines, quinoxalines, imidazoles or thiazoles. Greener-mediated synthesis is a sustained chemical reaction used to synthesize hazardless vanillin derivatives with a high yield of product in desired time. Due to its several reasonable modifications with high bioactivity, vanillin moiety can be used to develop various potent derivatives like vanillin-based ferrocenyl chalcone derivatives, vanillin-hydrazone derivatives, Schiff base and Mannich base-based derivatives, pyrazoline vanillin-based derivatives, triazole-based vanillin derivatives and vanillin hybrids plays a crucial role in the coordination chemistry. These derivatives exhibited plenty of biological applications, which include anticancer, antioxidant, antibacterial, antitubercular, antimalarial, antiviral, anti-inflammatory, anti-Alzheimer and anti-diabetic effects. Hence, this review focuses on the significance of vanillin derivatives responsible for biological activity. Keywords: Vanillin; 4-hydroxy 3-methoxy benzaldehyde; Vanillin derivatives; Antimicrobial; Anticancer; Biological application

BIOGENIC SYNTHESIS OF COPPER NANOPARTICLES AND THEIR BIOLOGICAL APPLICATIONS: AN OVERVIEW

Copper nanoparticles are one of the most promising agents in the field of nanotechnology which has the widest range of applications in various fields. Copper is an inorganic and safest material to humans, extensively used as an anti-bacterial, anti-fungal, anti-cancer agent and also as catalysts and sensors in high potential, peculiarly in nanosize. This emerged the preparation of CuNPs using various techniques. Many conventional methods have been employed for the synthesizing CuNPs which include electron beam lithography, inert gas condensation, ion implantation, laser ablation, mechanical milling, mechanical grinding, pulsed wire discharge, spray pyrolysis, vacuum vapour deposition, chemical reduction method, electrochemical method, microemulsion method, microwave method and solvothermal decomposition method. Relatively the biological method is highly recommended for the synthesis of CuNPs due to the absence of harmless chemicals, enhanced biocompatibility, eco-friendly, greater biological activity and low toxicity. This review is focussing on the biogenic synthesis of CuNPs using plants and micro-organisms, reaction conditions, characterization techniques and their applications

Techno-economic review on short-term anthropogenic emissions of air pollutants and particulate matter

It is well known that pandemics not only change people's social habits but have also changed most activities related to energy consumption, especially industry and transport. Over the past year, a plethora of case studies have been published mapping the environmental impacts in specific locations in terms of changes in wastewater composition, noise, solar radiation and more. However, policymakers are demanding a global perspective and are looking for a synthesis of all these reports that will indicate whether, or to what extent, these changes interact with global climate change. The most urgent question is whether artificially inducing such a pandemic could be justified, given the loss of human life and economic losses. Robust analysis on air pollutants such as PM2.5, PM10, NOx, SO2, CO, O3 and NH3 confirmed significant improvement in air quality indicators especially in India and China. The study indicates that key hypotheses can be confirmed or refuted, but further measurements are needed. © 2021 Elsevier LtdNational Aeronautics and Space Administration, NASA; European Space Agency, ES

Therapeutic and Pharmacological Efficacy of Achyranthes aspera Linn.: An Updated Review

Achyranthes aspera is an erect perennial herb that comes under the family Amaranthaceae. The plant and its parts are traditionally used to cure several diseases such as renal dropsy, hemorrhoids, dysentery, asthma, cough, stomach ache, skin eruptions, diarrhea, dysentery, stimulating labor pain, nose-bleeding, snake-bites, nose bleeding and dilating blood vessels. Secondary metabolites such as alkaloids, saponins, tannins, flavonoids, glycosides, steroids, essential oil and fatty acids play a significant role in exhibiting increased bioactivity against a variety of diseases. Particularly, the presence of secondary metabolites including achyranthine, ecdysterone, oleanolic acid, spinasterol, apigenin, achyrantheric acid, ursolic acid, corrosolic acid, betaine are playing an important role in producing the potent pharmacological actions. A. aspera is widely used as purgative, laxative, astringent, diuretic and also as digestive. This review is particularly focused on the pharmacological and therapeutic potential of A. aspera and critically analyse the bioactivities such as antioxidant, antibacterial, tuberculocidal, antifungal, antiviral, anticancer, anti-diabetic, anti-hyperlipidaemic, anti-diuretic, anti-obesity, anti-arthritic, anti-inflammatory, periodontitis, cerebro-protective, antiepileptic, anti-depressant, anti-parkinson, anxiolytic, bronchodilator, hepato-protective, haemorrhoids, reproductive and anti-venom activity along with the toxicity studies. Keywords: Achyranthes aspera, Amaranthaceae, phytoconstituents, antioxidant, anticancer, anti-inflammatory, wound healing, biological activity

BSDD-2.0: Biomolecules Segment Display Device - An updated web accessible computing resource

The existing internet computing resource, Biomolecules Segment Display Device (BSDD), has been updated with several additional useful features. An advanced option is provided to superpose the structural motifs obtained from a search on the Protein Data Bank (PDB) in order to see if the three-dimensional structures adopted by identical or similar sequence motifs are the same. Furthermore, the options to display structural aspects like inter- and intra-molecular interactions, ion-pairs, disulphide bonds, etc. have been provided.The updated resource is interfaced with an up-to-date copy of the public domain PDB as well as 25 and 90% non-redundant protein structures. Further, users can upload the three-dimensional atomic coordinates (PDB format) from the client machine. A free molecular graphics program, JMol, is interfaced with it to display the three-dimensional structures