Anu Manhas

Pandit Deendayal Energy University

H指数:15

被引数:533

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Integrated synthesis, molecular mechanics, quantum mechanics and in vitro studies of triazine derivatives as anticancer compounds

三嗪衍生物作为抗癌化合物的集成合成、分子力学、量子力学及体外研究

Biochemical and Biophysical Research Communications

IF2.2

2026-08-220

PRE

From biomass to bioactivity: Butea monosperma bark-derived carbon quantum dots for benzopyran synthesis and their in silico studies

从生物质到生物活性：产自Butea monosperma树皮的碳量子点用于苯并吡喃合成及其计算机模拟研究

RSC Advances

IF4.6

2026-05-281

PRE

Synthesis, structural analysis and in silico Keap1-Nrf2 protein-protein interaction inhibition studies of N-(4-oxo-2-phenyl-4H-chromen-7-yl)benzenesulfonamide derivatives

N-(4-氧代-2-苯基-4H-色烯-7-基)苯磺酰胺衍生物的合成、结构分析及计算机模拟Keap1-Nrf2蛋白-蛋白相互作用抑制研究

Journal of Molecular Structure

IF4.7

2026-04-050

PRE

Rational Design of PANI Sensors for Detection of Ammonia and Ethyl-Substituted Aliphatic Amines: A Dual Experimental-Theoretical Strategy

基于实验-理论双策略的聚苯胺传感器用于氨和乙基取代脂肪胺检测的理性设计

Precision Chemistry

IF6.2

2026-01-010

PRE

Biomass Derived Carbon Quantum Dots for the Green Synthesis of Aryl Semicarbazones and Their In Silico Evaluation

生物质衍生碳量子点用于芳基缩氨脲的绿色合成及其计算机模拟评估

CHEMISTRY & BIODIVERSITY

IF2.5

2026-01-010

PRE

From Botanical Waste to Biocatalyst: Kigelia pinnata Flowers Derived CQDs for Triazolidine-3-thione Synthesis and Their In-Silico Evaluation

从植物废弃物到生物催化剂：源自Kigelia pinnata花的CQDs用于三唑烷-3-硫酮合成及其计算机模拟评估

Nanoscale Adv.

IF4.6

2025-10-310

OAAI

Integrated Experimental and Computational Investigation of a Dual-Functional Colorimetric Probe for Selective Arginine Sensing with Anticancer Activity: Insights from DFT; Molecular Docking; and Molecular Dynamics Simulations

集成实验与计算研究用于选择性精氨酸传感并具有抗癌活性的双功能比色探针：来自DFT、分子对接和分子动力学模拟的见解

Mater. Adv.

IF0

2025-10-090

OAAI

AI/ML-Driven DPP-4 Inhibitor Predictor (d4p_v1) for Enhanced Type 2 Diabetes Mellitus Management: Insights Into Chemical Space, Fingerprints, and Electrostatic Potential Maps

AI/ML驱动的DPP-4抑制剂预测器（d4p_v1）用于增强2型糖尿病管理：对化学空间、指纹和静电势图的见解

Archiv der Pharmazie

IF3.6

2025-09-220

OAAI

Integrating machine learning with in silico studies and Quantum Chemistry: Exploring novel compounds through multiscale screening targeting the CDK2 enzyme

将机器学习与计算机模拟研究和量子化学相结合：通过针对CDK2酶的多尺度筛选探索新型化合物

Computers in Biology and Medicine

IF6.3

2025-07-100

PRE

Identification of natural compound inhibitors for substrate-binding site of MTHFD2 enzyme: Insights from structure-based drug design and biomolecular simulations

CHEMICAL PHYSICS IMPACT

IF4.3

2025-06-010

OAAI

Systematic Investigation of CYP3A4 Using Side-by-Side Comparisons of Apo, Active Site, and Allosteric-Bound States

CHEMICAL RESEARCH IN TOXICOLOGY

IF3.8

2025-03-010

PRE

Targeting the cyclin-dependent kinase family in anticancer drug discovery: From computational to experimental studies

CHEMICAL PHYSICS IMPACT

IF4.3

2024-12-011

OAAI

Highly efficient synthesis of isoxazolones and pyrazolones using g-C3N4OH nanocomposite with their in silico molecular docking, pharmacokinetics and simulation studies

使用g-C3N4OH纳米复合材料高效合成异恶唑酮和吡唑啉酮及其在计算机上的分子对接，药代动力学和模拟研究

SCIENTIFIC REPORTS

IF3.9

2024-08-186

OAAI

Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach

SCIENTIFIC REPORTS

IF3.9

2023-10-2310

OAAI

Identifying natural product inhibitors against CDK9 enzyme via combined multicomplex-based pharmacophore modeling, interaction studies and molecular dynamics simulations

COMPUTERS IN BIOLOGY AND MEDICINE

IF6.3

2023-07-018

PRE

Dissociation Constants of Amine Solvents Used in CO2 Capture: Titrimetric Estimation and Density Functional Theory Calculation

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

IF3.9

2023-05-115

PRE

Synthesis and characterization of novel binuclear zinc complex, immobilization in nano-porous support, and its catalytic application

MOLECULAR CATALYSIS

IF4.9

2023-02-012

PRE

Glycerol based carbon sulfonic acid catalyzed synthesis, in silico studies and in vitro biological evaluation of isonicotinohydrazide derivatives as potent antimicrobial and anti-tubercular agents

基于甘油的碳磺酸催化异烟肼衍生物作为有效的抗微生物和抗结核剂的合成，计算机模拟研究和体外生物学评估

HELIYON

IF3.6

2023-02-016

OAAI

Synthesis and characterization of mononuclear Zn complex, immobilized on ordered mesoporous silica and their tunable catalytic properties

MOLECULAR CATALYSIS

IF4.9

2022-06-0116

PRE

Computational studies to identify the common type-I and type-II inhibitors against the CDK8 enzyme

JOURNAL OF CELLULAR BIOCHEMISTRY

IF2.8

2022-01-055

PRE

Anu Manhas

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