A5051141095- Computational Drug Discovery Methods
- Synthesis and biological activity
- Synthesis and Characterization of Heterocyclic Compounds
- Synthesis and Biological Evaluation
- Free Radicals and Antioxidants
- Cancer therapeutics and mechanisms
- Pharmacological Effects of Natural Compounds
- Multicomponent Synthesis of Heterocycles
- Research on Leishmaniasis Studies
- Analytical Chemistry and Chromatography
- Crystallization and Solubility Studies
- Trypanosoma species research and implications
- HIV/AIDS drug development and treatment
- X-ray Diffraction in Crystallography
- Click Chemistry and Applications
- Cholinesterase and Neurodegenerative Diseases
- Quinazolinone synthesis and applications
- Malaria Research and Control
- Protein Structure and Dynamics
- Receptor Mechanisms and Signaling
- Chemical Synthesis and Analysis
- Synthesis of Organic Compounds
- Enzyme function and inhibition
- Biochemical and Molecular Research
- Cytokine Signaling Pathways and Interactions
Sant Gadge Baba Amravati University
2015-2024
Visva-Bharati University
2011-2014
University of Osijek
2014
Bharati Vidyapeeth Deemed University
2012
Bhailalbhai and Bhikhabhai Institute of Technology
2012
Abstract Biomaterials play a vital role in targeting therapeutics. Over the years, several biomaterials have gained wide attention treatment and diagnosis of diseases. Scientists are trying to make more personalized treatments for different diseases, as well discovering novel single agents that can be used prognosis, medication administration, keeping track how works. Theranostics based on nano-biomaterials higher sensitivity specificity disease management than conventional techniques. This...
Cancer, a life-disturbing and lethal disease with high global impact, causes significant economic, social, health challenges. Breast cancer refers to the abnormal growth of cells originating from breast tissues. Hormone-dependent forms cancer, such as those influenced by estrogen, prompt exploration estrogen receptors targets for potential therapeutic interventions. In this study, we conducted e-QSAR molecular docking dynamics analyses on diverse set inhibitors targeting receptor alpha...
Due to the genetic similarity between SARS-CoV-2 and SARS-CoV, present work endeavored derive a balanced Quantitative Structure−Activity Relationship (QSAR) model, molecular docking, dynamics (MD) simulation studies identify novel molecules having inhibitory potential against main protease (Mpro) of SARS-CoV-2. The QSAR analysis developed on multivariate GA–MLR (Genetic Algorithm–Multilinear Regression) model with acceptable statistical performance (R2 = 0.898, Q2loo 0.859, etc.). attributed...
Congruous coronavirus drug targets and analogous lead molecules must be identified as quickly possible to produce antiviral therapeutics against human (HCoV SARS 3CLpro) infections. In the present communication, we bear recognized a HIT candidate for HCoV 3CLpro inhibition. Four Parametric GA-MLR primarily based QSAR model (R2:0.84, R2adj:0.82, Q2loo: 0.78) was once promoted using dataset over 37 structurally diverse along virtual screening (QSAR-VS), molecular docking (MD) then dynamic...
ALK tyrosine kinase TK is an important target in the development of anticancer drugs. In present work, we have performed a QSAR analysis on dataset 224 molecules order to quickly predict activity query compounds. Double cross validation assigns upward plunge genetic algorithm−multi linear regression (GA-MLR) based robust univariate and multivariate models with high statistical performance reflected various parameters like, fitting parameters; R2 = 0.69−0.87, F 403.46−292.11, etc., internal...
Colorectal cancer oncogenesis is linked to dysbiosis, oxidative stress and overexpression of CDK2. The 4H-pyran scaffold considered an antitumoral, antibacterial antioxidant lead as well a CDK2 inhibitor. Herein, certain derivatives were evaluated antibacterial, cytotoxic agents against HCT-116 cells. Derivatives 4g 4j inhibited all the tested Gram-positive isolates, except for B. cereus (ATCC 14579), with lower IC50 values (µM) than ampicillin. In addition, demonstrated strongest DPPH...
Alzheimer's disease (AD) is a severe neurodegenerative disorder of the brain that manifests as dementia, disorientation, difficulty in speech, and progressive cognitive behavioral impairment. The emerging therapeutic approach to AD management inhibition β-site APP cleaving enzyme-1 (BACE1), known be one two aspartyl proteases cleave β-amyloid precursor protein (APP). Studies confirmed association high BACE1 activity with proficiency formation β-amyloid-containing neurotic plaques,...
Oncology research progresses, yet cancer remains the largest medical need. The use of a medication with an accessible lead molecule shows great potential for long-term therapy. It may help target therapy and drug resistance. This work uses FDA-approved, clinically proven compounds to build novel therapeutic ligands prevent treatment Based on reported findings, in-silico docking experiment was performed using FDA-licensed fungus posaconazole. ALK TK pdb:4cmu ligand posaconazole docked...
There is a strong demand for new and efficient antiviral compounds. A series of 2-hydroxy-1,4-naphthoquinone Mannich bases were screened their HIV-1-RNase H inhibitory activity. An assay was used to study the RNase inhibition by test Docking active derivatives into site enzyme carried out. Compounds 1e 2k showed distinctly higher activity (IC50 = 2.8–3.1 µM) than known inhibitors RDS1759 compound 13. The binding mode possible interactions with determined using molecular docking, which led...
ABSTRACT Despite advancements in molecular design rules and understanding biochemical processes, the field of drug discovery seeks to minimize number duration synthesis‐testing cycles convert lead compounds into candidates. A promising strategy involves gaining insightful key heteroatoms such as oxygen nitrogen. This work presents a comprehensive analysis atoms approved drugs, aiming streamline efforts. The study examines frequency, distribution, prevalence, diversity dataset 2049 small...
Chirality plays a crucial role in the biological activity and pharmacological properties of molecules, often leading to significant differences profiles, referred as chirality cliffs or cliffs. To address this challenge, we introduce PyDescriptorC*, novel Python-based script designed calculate thousands chirality-aware descriptors other molecular using 3D structures (total 112,194 descriptors). PyDescriptorC* leverages multiprocessing, PyMOL integration, compatibility with mol2 file formats,...
The quantitative structure-activity relationship (QSAR) of sixty 2-phenylimidazopyridines derivatives with anti-Human African Trypanosomiasis (anti-HAT) activity has been studied by using the density functional theory (DFT) and statistical methods. Becke's three-parameter hybrid method Lee-Yang-Parr B3LYP employing 6–31G(d) basis set are used to calculate quantum chemical descriptors Gaussian 03W software, five Lipinski's parameters were calculated ChemOffice software.In order obtain robust...
The aldose reductase (AR) enzyme is an important target in the development of therapeutics against hyperglycaemia induced health complications such as retinopathy, etc. In present study, a quantitative structure activity relationship (QSAR) evaluation dataset 226 reported AR inhibitor (ARi) molecules performed using genetic algorithm - multi linear regression (GA-MLR) technique. Multi-criteria decision making (MCDM) analysis furnished two five variables based QSAR models with acceptably high...
Abstract Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is highly pathogenic to humans and has created health care threats worldwide. This urgent situation focused the researchers worldwide towards development of novel vaccine or small molecule therapeutics for SARS-CoV-2. Although several vaccines have already been discovered are in use masses, no therapeutic medication yet approved by FDA treatment COVID-19. Keeping this view, present study, we identified promising hits...
A novel series of 1,3‐diphenyl‐2‐propen‐1‐one (chalcone) derivatives was synthesized by a simple, eco‐friendly, and efficient Claisen–Schmidt condensation reaction used as precursors for the synthesis new pyrazoline derivatives. All compounds were screened anti‐inflammatory related activities such inhibition phospholipase 2 ( PLA ), cyclooxygenases COX ‐1 ‐2), IL ‐6, TNF ‐ α . The results above studies show that are effective inhibitors pro‐inflammatory enzymes cytokines. Overall, reveal...