Personal information

Verified email domains

Virtual Screening, MD Simulation, Structure based drug research, medicinal chemistry
Pakistan, Denmark, Spain, Italy

Activities

Employment (4)

University of Cagliari: Cagliari, IT

Postdoc (Department of Physics)
Employment
Source: Self-asserted source
Ruqaiya Khalil

University of Barcelona: Barcelona, ES

Postdoctoral Fellow
Employment
Source: Self-asserted source
Ruqaiya Khalil

Universidade de Vigo: Vigo, Galicia, ES

2021-09-12 to present | Post doctoral Fellow (CINBIO)
Employment
Source: Self-asserted source
Ruqaiya Khalil

International Center for Chemical and Biological Sciences: Karachi, Sind, PK

2020-11 to 2021-08 | Post doctoral Fellow (Center for Artificial Inteligence in Health Sciences)
Employment
Source: Self-asserted source
Ruqaiya Khalil

Education and qualifications (2)

University of Karachi: Karachi, Karachi District, PK

2013-08 to 2019-09 | M. Phil leading to Ph.D (International Center for Chemical and Biological sciences)
Education
Source: Self-asserted source
Ruqaiya Khalil

University of Karachi: Karachi, Karachi District, PK

2009 to 2019 | Bachelor of science (Biochemistry)
Education
Source: Self-asserted source
Ruqaiya Khalil

Works (35)

Substitution Models of Protein Evolution with Selection on Enzymatic Activity

Molecular Biology and Evolution
2024-02-01 | Journal article
Part of ISSN: 0737-4038
Part of ISSN: 1537-1719
Contributors: David Ferreiro; Ruqaiya Khalil; Sergio F Sousa; Miguel Arenas
Source: Self-asserted source
Ruqaiya Khalil

Tioconazole-Loaded Transethosomal Gel Using Box–Behnken Design for Topical Applications: In Vitro, In Vivo, and Molecular Docking Approaches

Gels
2023-09-21 | Journal article
Part of ISSN: 2310-2861
Contributors: Muhammad Imran Qureshi; Qazi Adnan; Faisal Usman; Tanveer Ahmad Wani; Mudassir Farooq; HAMID SHAH; Hassan Ahmad; Ruqaiya Khalil; Muhammad Sajjad; seema zargar et al.
Source: Self-asserted source
Ruqaiya Khalil

Substrate space analysis of the bacterial proton-coupled oligopeptide transporter YdgR by cheminformatics

FEMS Microbiology Letters
2023-01-17 | Journal article
Part of ISSN: 1574-6968
Contributors: Salvia Sajid; Marcus M K Nielsen; Ruqaiya Khalil; Paul R Hansen; Henrik Franzyk; Mikkel Girke Jørgensen; Lars P Christensen; Osman Mirza; Bala Krishna Prabhala
Source: Self-asserted source
Ruqaiya Khalil

Structure-Based Virtual Screening to Identify Negative Allosteric Modulators of NMDA.

Medicinal Chemistry (Shariqah (United Arab Emirates))
2022 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Virtual Screening, Synthesis and Biological Evaluation of Streptococcus mutans Mediated Biofilm Inhibitors

Molecules
2022 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

The evolution of the HIV-1 protease folding stability

Virus Evolution
2022-12-30 | Journal article
Part of ISSN: 2057-1577
Contributors: David Ferreiro; Ruqaiya Khalil; María J Gallego; Nuno S. Osório; Miguel Arenas
Source: Self-asserted source
Ruqaiya Khalil

Bio-oriented synthesis of new sulphadiazine derivatives for urease inhibition and their pharmacokinetic analysis

Scientific reports
2021 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Formulation and optimization of dimenhydrinate emulgels for topical delivery using response surface methodology

Pak J Pharm Sci
2021 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Site-directed Fragnomics and MD Simulations Approaches to Identify Interleukin-2 Inhibitors

Medicinal Chemistry
2021 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

2-Mercapto Benzothiazole Derivatives: As Potential Leads for the Diabetic Management

Medicinal Chemistry
2020 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Computational Overview of Mycobacterial Thymidine Monophosphate Kinase

Current Pharmaceutical Design
2020 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Effect of sodium deoxycholate sulfate on outer membrane permeability and neutralization of bacterial lipopolysaccharides by polymyxin B formulations

International Journal of Pharmaceutics
2020 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Molecular Dynamics Simulation of Human Pancreatic Lipase and Lipase-colipase Complex: Insight into the Structural Fluctuations and Conformational Changes

International Journal of Computational and Theoretical Chemistry
2020 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Potential of sodium deoxycholate sulfate as a carrier for polymyxin B: Physicochemical properties, bioactivity and in vitro safety

Journal of Drug Delivery Science and Technology
2020 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Preparation and characterization of anticancer niosomal withaferin--A formulation for improved delivery to cancer cells: In vitro, in vivo, and in silico evaluation

Journal of Drug Delivery Science and Technology
2020 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Probing sulphamethazine and sulphamethoxazole based Schiff bases as urease inhibitors; synthesis, characterization, molecular docking and ADME evaluation

Bioorganic Chemistry
2020 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Probing the mechanism of peptide binding to REV response element RNA of HIV-1; MD simulations and free energy calculations

Journal of Biomolecular Structure and Dynamics
2020 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Anti-hyperglycemic and anti-hyperlipidemic effects of rhinacanthins-rich extract from Rhinacanthus nasutus leaves in nicotinamide-streptozotocin induced diabetic rats

Biomedicine & pharmacotherapy
2019 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Characterization of cryptic allosteric site at IL-4R$α$: New paradigm towards IL-4/IL-4R inhibition

International journal of biological macromolecules
2019 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Exploring Novel N-Myristoyltransferase Inhibitors: A Molecular Dynamics Simulation Approach

ACS omega
2019 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Isolation of cardamonin and pinostrobin chalcone from the rhizomes of Boesenbergia rotunda (L.) Mansf. and their cytotoxic effects on H-29 and MDA-MB-231 cancer cell lines

The Natural Products Journal
2019 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Molecular dynamics simulations reveal the proton: peptide coupling mechanism in the bacterial proton-coupled oligopeptide transporter YbgH

ACS Omega
2019 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Benzylidine indane-1, 3-diones: As novel urease inhibitors; synthesis, in vitro, and in silico studies

Bioorganic Chemistry
2018 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Bioactivity, safety, and efficacy of amphotericin B nanomicellar aerosols using sodium deoxycholate sulfate as the lipid carrier

AAPS PharmSciTech
2018 | Journal article
EID:

2-s2.0-85045882016

Source: Self-asserted source
Ruqaiya Khalil
grade
Preferred source (of 2)‎

Biomolecular interactions of amphotericin B nanomicelles with serum albumins: a combined biophysical and molecular docking approach

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
2018 | Journal article
EID:

2-s2.0-85050333302

Source: Self-asserted source
Ruqaiya Khalil
grade
Preferred source (of 2)‎

Catalytic asymmetric synthesis of indole derivatives as novel $α$-glucosidase inhibitors in vitro

Bioorganic Chemistry
2018 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Synthesis, and In vitro and in silico $α$-glucosidase inhibitory studies of 5-chloro-2-aryl benzo [d] thiazoles

Bioorganic Chemistry
2018 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

$α$-Glucosidase inhibitory effect of rhinacanthins-rich extract from Rhinacanthus nasutus leaf and synergistic effect in combination with acarbose

Journal of Functional Foods
2017 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Pharmacologically safe nanomicelles of amphotericin B with lipids: nuclear magnetic resonance and molecular docking approach

Journal of pharmaceutical sciences
2017 | Journal article
EID:

2-s2.0-85029591165

Source: Self-asserted source
Ruqaiya Khalil
grade
Preferred source (of 3)‎

Rhinacanthins-rich extract: A potent superoxide scavenger and advanced glycation end-product formation inhibitor

Planta Medica International Open
2017 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Superoxide scavenging and antiglycation activity of rhinacanthins-rich extract obtained from the leaves of Rhinacanthus nasutus

Pharmacognosy Magazine
2017 | Journal article
EID:

2-s2.0-85034565301

Source: Self-asserted source
Ruqaiya Khalil
grade
Preferred source (of 2)‎

Synthesis of thiobarbituric acid derivatives: in vitro $α$-glucosidase inhibition and molecular docking studies

Bioorganic Chemistry
2017 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

α-Glucosidase inhibitory effect of rhinacanthins-rich extract from Rhinacanthus nasutus leaf and synergistic effect in combination with acarbose

Journal of Functional Foods
2017 | Journal article
EID:

2-s2.0-85024505620

Contributors: Ajmal Shah, M.; Khalil, R.; Ul-Haq, Z.; Panichayupakaranant, P.
Source: Self-asserted source
Ruqaiya Khalil via Scopus - Elsevier

Synthesis of pyrimidine-2, 4, 6-trione derivatives: anti-oxidant, anti-cancer, $α$-glucosidase, $β$-glucuronidase inhibition and their molecular docking studies

Bioorganic Chemistry
2016 | Journal article
Source: Self-asserted source
Ruqaiya Khalil

Structure-Based Discovery of Potent Staphylococcus aureus Thymidylate Kinase Inhibitors by Virtual Screening

Medicinal chemistry (Shariqah (United Arab Emirates))
Journal article
Source: Self-asserted source
Ruqaiya Khalil

Peer review (25 reviews for 12 publications/grants)

Review activity for BMC chemistry. (1)
Review activity for Cell biochemistry and biophysics. (1)
Review activity for Discover Applied Sciences. (1)
Review activity for In silico pharmacology. (1)
Review activity for Journal of infection and public health. (2)
Review activity for Journal of molecular graphics and modelling. (2)
Review activity for Journal of molecular modeling. (1)
Review activity for Journal of molecular structure. (5)
Review activity for Journal of molecular structure. (4)
Review activity for Molecular diversity. (5)
Review activity for Naunyn-Schmiedeberg's archives of pharmacology. (1)
Review activity for Pharmacological research. (1)