Computational studies and structural insights for discovery of potential natural aromatase modulators for hormone-dependent breast cancer.

Introduction: The aromatase enzyme plays an important role in the progress of hormone-dependent breast cancer, especially in estrogen receptor-positive (ER+) breast cancers. In case of postmenopausal women, the aromatization of androstenedione to estrone in adipose tissue is the most important source of estrogen. Generally 60%-75% of pre- and post-menopausal women suffer from estrogen-dependent breast cancer, and thus suppressing estrogen has been recognized to be a successful therapy.

Discovery of Substituted 2-oxoquinolinylthiazolidin-4-one Analogues as Potential EGFRK Inhibitors in Lung Cancer Treatment.

Purpose: Cancer is the second leading cause of death globally and is responsible for an estimated 9.6 million deaths in 2018. Globally, about 1 in 6 deaths is due to cancer and the chemotherapeutic drugs available have high toxicity and have reported side effects hence, there is a need for the synthesis of novel drugs in the treatment of cancer.

Design, synthesis and molecular docking study of novel triazole-quinazolinone hybrids as antimalarial and antitubercular agents.

In a quest to discover new antimalarial and antitubercular drugs, we have designed and synthesized a series of novel triazole-quinazolinone hybrids. The in vitro screening of the triazole-quinazolinone hybrid entities against the plasmodium species P. falciparum offered potent antimalarial molecules 6c, 6d, 6f, 6g, 6j & 6k owing comparable activity to the reference drugs.

High-throughput computational screening for identification of potential hits against bacterial Acriflavine resistance protein B (AcrB) efflux pump.

Antibiotic resistance is a pressing global health challenge, driven in part by the remarkable efflux capabilities of efflux pump in AcrB (Acriflavine Resistance Protein B) protein in Gram-negative bacteria. In this study, a multi-approached computational screening strategy encompassing molecular docking, absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis, druglikeness assessment, molecular dynamics simulations and density functional theory studies was employed to identify novel hits capable of acting against AcrB-mediated antibiotic resistance. Ligand library was acquired from the COCONUT database.

Exploring binding potential of two new indole alkaloids from against third and fourth generation EGFR: druglikeness, ADMET, docking, DFT, molecular dynamics simulation, and MMGBSA study.

This study investigates the anti-cancer potential of recently discovered indole alkaloids from against third and fourth-generation EGFR mutations using computational tools. Through ADMET profiling, druglikeness prediction, docking, and simulations, we assessed their pharmacokinetics, binding interactions, and stability. Promising druglikeness and binding affinity were observed, particularly for (±)-19-O-butylangustoline, which demonstrated stronger binding against both EGFR mutants.

and exploration of newly synthesized triazolyl- isonicotinohydrazides as potent antitubercular agents.

In the present study, we have reported the synthesis of novel isoniazid-triazole derivatives (), the click chemistry approach. The synthesized isoniazid-triazole derivatives have potent antitubercular activity against the (MTB) H37Rv strain. Among these compounds, , , , , , , , , and were found to be the most active ones with a MIC value of 0.

Design, synthesis and antitubercular assessment of 1, 2, 3-triazole incorporated thiazolylcarboxylate derivatives.

A library of 1, 2, 3-triazole incorporated thiazolylcarboxylate derivatives (7a-q) and (8a-j) were synthesized and evaluated for their in-vitro antitubercular activity against Mycobacterium tuberculosis H37Rv. The two compounds 7h and 8h have displayed excellent antitubercular activity with MIC values of 3.12 and 1.

Evaluation of curcumin-loaded chitosan nanoparticles for wound healing activity.

Background And Purpose: Wound healing is a biological process that can be difficult to manage clinically. In skin wound healing, the interaction of many cells, growth factors, and cytokines reveals an outstanding biological function mechanism. Wound healing that occurs naturally restores tissue integrity, however, it is usually restricted to wound repair.

Exploring α, β-unsaturated carbonyl compounds against bacterial efflux pumps computational approach.

Antibiotic resistance has become a pressing global health crisis, with bacterial infections increasingly difficult to treat due to the emergence of multidrug resistance. This study aims to identify potential chalcone molecules that interact with two key multidrug efflux pumps, AcrB and EmrD, of Escherichia coli, using advanced computational tools. ADMET (absorption, distribution, metabolism, excretion, and toxicity), drug-likeness prediction, molecular docking, and molecular dynamics simulation analyses were conducted on a ligand library comprising 100 chalcone compounds against AcrB (PDB: 4DX5) and EmrD (PDB: 2GFP).

Identification of potential biogenic chalcones against antibiotic resistant efflux pump (AcrB) via computational study.

The cases of bacterial multidrug resistance are increasing every year and becoming a serious concern for human health. Multidrug efflux pumps are key players in the formation of antibiotic resistance, which transfer out a broad spectrum of drugs from the cell and convey resistance to the host. Efflux pumps have significantly reduced the efficacy of the previously available antibiotic armory, thereby increasing the frequency of therapeutic failures.

Exploration of limonoids for their broad spectrum antiviral potential DFT, molecular docking and molecular dynamics simulation approach.

Limonoids serve as vital secondary metabolites. Citrus limonoids show a wide range of pharmacological potential. As a result of which limonoids from citrus are of considerable research interest.

Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach.

Cases of drug-resistant tuberculosis (TB) have increased worldwide in the last few years, and it is a major threat to global TB control strategies and the human population. Mycobacterium tuberculosis is a common causative agent responsible for increasing cases of TB and as reported by WHO, approximately, 1.5 million death occurred from TB in 2020.

Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An Molecular Docking and Dynamic Approach.

Over the centuries, cancer has been considered one of the significant health threats. It holds the position in the list of deadliest diseases over the globe. In women, breast cancer is the most common among many cancers and is the second most common cancer all over the world, while lung cancer is the first.

Exploration of bioactive molecules from and as an immunity modulator molecular docking and molecular dynamics simulation study.

and are the widely used plant in Ayurvedic systems of medicine. Both plants are well known for their immunomodulatory activity. In the current study, in silico exploration was performed using advanced computational techniques such as molecular docking and molecular dynamics simulation approach.

Syntheses, Molecular Docking and Biological Evaluation of 2-(2- hydrazinyl)thiazoles as Potential Antioxidant, Anti-Inflammatory and Significant Anticancer Agents.

Background: Recently, researchers have worked on the development of new methods for the synthesis of bioactive heterocycles using polyethylene glycol as a green solvent. In this context, we report the synthesized 2-(2-hydrazinyl) thiazoles for their in vitro antioxidant, in vitro anti-inflammatory and in vitro anti-cancer activities.

Objective: The objective of the study was to develop novel antioxidant, anti-inflammatory and anti-cancer drugs.

Design and investigation of novel Maraviroc analogues as dual inhibition of CCR-5/SARS-CoV-2 M.

A sudden increase in life-threatening COVID-19 infections around the world inflicts global crisis and emotional trauma. In current study two druggable targets, namely SARS-COV-2 M and CCR-5 were selected due to their significant nature in the viral life cycle and cytokine molecular storm respectively. The systematic drug repurposing strategy has been utilized to recognize inhibitory mechanism through extensive investigation of novel Maraviroc analogues as promising inhibitors against SARS-CoV-2 M and CCR-5.

Capsaicin Loaded Solid SNEDDS for Enhanced Bioavailability and Anticancer Activity: In-Vitro, In-Silico, and In-Vivo Characterization.

In this investigation, the fabrication of capsaicin loaded self nano emulsifying drug delivery system (SNEDDS) was attempted to improve the effectiveness of capsaicin through the oral route. A pseudo-ternary phase diagram was constructed at different km values (1:1, 2:1, & 3:1). Nine liquid formulations (L-CAP-1 to L-CAP-9) were prepared at km = 3, evaluated & converted to solid free-flowing granules using neusilin® US2.

analysis of polyphenols and flavonoids for design of human Nav1.7 inhibitors.

Neuropathic pain is commonly associated with lesion or disease of the somatosensory system and often reflected as indicator of impaired life. Although the central nervous system is main regulator of pain but for initiation and maintenance of the neuropathic pain is regulated by peripheral nervous system. Sodium channels particularly Nav1.

Potential of NO donor furoxan as SARS-CoV-2 main protease (M) inhibitors: analysis.

The sharp spurt in positive cases of novel coronavirus-19 (SARS-CoV-2) worldwide has created a big threat to human. In view to expedite new drug leads for COVID-19, Main Proteases (M) of novel Coronavirus (SARS-CoV-2) has emerged as a crucial target for this virus. Nitric oxide (NO) inhibits the replication cycle of SARS-CoV.

Optimization of Thiazolidone Scaffolds Using Pocket Modeling for Development of Potential Secretory System Inhibitors of .

Objectives: is the causative organism of tuberculosis, which is the most lethal disease after cancer in the current decade. The development of multidrug and broadly drug-resistant strains is making the problem of tuberculosis more and more critical. In the last 40 years, only one molecule has been added to the treatment regimen.

Synthesis and Modeling Studies of Furoxan Coupled Spiro-Isoquinolino Piperidine Derivatives as NO Releasing PDE 5 Inhibitors.

Nitric oxide (NO) is considered to be one of the most important intracellular messengers that play an active role as neurotransmitter in regulation of various cardiovascular physiological and pathological processes. Nitric oxide (NO) is a major factor in penile erectile function. NO exerts a relaxing action on corpus cavernosum and penile arteries by activating smooth muscle soluble guanylate cyclase and increasing the intracellular concentration of cyclic guanosine monophosphate (cGMP).

Insilico analysis of marine indole alkaloids for design of adenosine A2A receptor antagonist.

Neurological disease is the disease associated with most of geriatric population in the world. The diseases like Alzheimer's disease and Parkinson's disease are associated with the change in the life style in current era. Treatment of these diseases normally focused on the agents which can able to manipulate the neurotransmitter release, so it is associated with severe side effects.

Rust-derived FeO nanoparticles as a green catalyst for the one-pot synthesis of hydrazinyl thiazole derivatives.

In the present work, novel one-pot multicomponent reactions of tosylates, aryl aldehydes and thiosemicarbazide are reported for the synthesis of hydrazinyl thiazoles, using Fe2O3 NPs derived from rusted iron as a catalyst. The Fe2O3 NPs were characterized using XRD, SEM, VSM, HR-TEM, EDX and FT-IR techniques. The structures of all of the synthesized hydrazinyl thiazole derivatives were confirmed by 1H NMR, 13C NMR, FT-IR and mass spectrometry.

Computer Assisted Models for Blood Brain Barrier Permeation of 1, 5-Benzodiazepines.

Aim: To generate and validate predictive models for blood-brain permeation (BBB) of CNS molecules using the QSPR approach.

Background: Prediction of molecules crossing BBB remains a challenge in drug delivery. Predictive models are designed for the evaluation of a set of preclinical drugs which may serve as alternatives for determining BBB permeation by experimentation.

Exploring the Pharmacological Potentials of Biosurfactant Derived from Planococcus maritimus SAMP MCC 3013.

Therapeutic potential of biosurfactant (BS) has been improved in recent years. Our present study deals with production of BS from Planococcus maritimus SAMP MCC 3013 in a mineral salt medium (MSM) supplemented with glucose (1.5% w/v).