Dr. Elahe Astani | Computational Chemisty | Best Researcher Award

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Dr. Elahe Astani | Computational Chemisty | Best Researcher Award 

Dr. Elahe Astani , Pasteur Institute of Iran, Tehran, Iran , Iran

Dr. Elahe K. Astani is a distinguished Computational Chemist at the Drug Design and Bioinformatics Unit, Pasteur Institute of Iran. With a Ph.D. in Physical Chemistry from Tarbiat Modares University, Tehran, Dr. Elahe K. Astani has built a stellar reputation in the fields of theoretical and computational chemistry. Her groundbreaking work involves modeling complex structures of membrane proteins and nucleoside antibiotics, utilizing advanced methodologies like molecular dynamics simulations, QM/MM calculations, and free energy perturbation. With 15 peer-reviewed publications and active collaborations with global institutions, including the National Synchrotron Radiation Research Center, Taiwan, Dr. Elahe K. Astani excels in cutting-edge computational tools like NAMD, Gaussian, and VMD. Her commitment to unraveling the intricacies of protein interactions and the chemistry of nucleoside antibiotics has solidified her as a leading figure in her domain. She is currently engaged in several high-impact research projects, striving to contribute innovative solutions to biomedical and chemical research challenges.

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Summary of Suitability of award :

Dr. Elahe K. Astani is an outstanding candidate for the “Best Researcher Award” due to her exceptional contributions to the field of computational chemistry and bioinformatics. With a robust academic foundation, she has made significant strides in modeling protein-nucleoside antibiotic interactions, utilizing cutting-edge techniques such as molecular dynamics simulations, QM/MM calculations, and advanced density functional theory. Her expertise in applying computational tools like Gaussian, NAMD, and AIM2000 showcases her technical prowess.

🎓Education:

Dr. Elahe K. Astani pursued her Bachelor’s and Master’s degrees in Chemistry, culminating in a Ph.D. in Physical Chemistry from Tarbiat Modares University, Tehran, Iran. Her doctoral research was pioneering in theoretical and computational chemistry, emphasizing membrane protein and nucleoside antibiotic interactions. She honed her expertise in advanced computational methods, including molecular dynamics simulations and quantum chemistry techniques, under the supervision of world-renowned experts. Her academic training provided her with a profound understanding of non-covalent interactions, quantum theory applications, and parameterization of complex chemical structures. Beyond her formal education, she undertook specialized training in computational tools like Gaussian, NAMD, and VMD, fostering a deep capability to tackle interdisciplinary challenges. Dr. Astani continues to leverage her strong academic foundation to explore novel areas in bioinformatics and drug design, contributing significantly to the global scientific community through teaching, mentoring, and collaborative research.

🏢Work Experience:

Dr. Elahe K. Astani brings extensive experience in computational chemistry and bioinformatics, particularly in modeling membrane proteins and nucleoside antibiotic interactions. Her career spans impactful research positions at the Drug Design and Bioinformatics Unit, Pasteur Institute of Iran. She has completed seven research projects and is actively involved in four more, contributing to advancements in drug design and structural biology. Her collaborative endeavors with leading institutions such as the National Synchrotron Radiation Research Center, Taiwan, and Academia Sinica, Taipei, highlight her international influence. Proficient in advanced computational tools and methodologies, she has authored 15 high-impact publications, showcasing her expertise in molecular simulations, QM/MM calculations, and NBO analyses. Dr. Astani’s contributions also include mentoring young researchers and conducting workshops on computational techniques, thereby nurturing future scientists. Her extensive expertise and global perspective have positioned her as a thought leader in the computational and theoretical chemistry domains.

🏅Awards:

Dr. Elahe K. Astani has earned recognition for her contributions to computational chemistry and bioinformatics. Her research excellence has been showcased through numerous awards and nominations, including acknowledgment for her innovative modeling of membrane protein-nucleoside antibiotic complexes. Dr. Astani’s collaborative work with international research institutions has garnered accolades, particularly her contributions to molecular dynamics and structural biology studies. Her expertise in computational tools and methodologies has led her to secure prestigious research opportunities, cementing her as a sought-after expert in her field. Although her most recent research is under review, it promises to make a significant impact in the scientific community. Her dedication to advancing knowledge and driving innovation in computational drug design exemplifies her commitment to excellence. Through her research and collaborations, Dr. Astani continues to push boundaries and set benchmarks in the realm of computational chemistry.

🔬Research Focus:

Dr. Elahe K. Astani’s research lies at the intersection of theoretical chemistry and bioinformatics. Her focus is on modeling protein-nucleoside antibiotic interactions, exploring the intricacies of non-covalent interactions, including hydrogen bonding and charge transfer. Utilizing state-of-the-art computational tools like Gaussian, GAMESS, and NAMD, she characterizes complex structures and investigates binding free energy and charge distribution effects. Dr. Astani’s work employs advanced methodologies such as molecular dynamics simulations, QM/MM calculations, and density functional theory (DFT) to uncover insights into protein-ligand dynamics. A significant aspect of her research involves constructing topology and parameter entries for complex nucleoside antibiotics within the CHARMM36 force field framework. Her collaborations with international institutions further enrich her research, leading to novel applications in drug design and bioinformatics. With a commitment to advancing computational methodologies, Dr. Astani’s contributions have profound implications for understanding molecular mechanisms and developing innovative therapeutic strategies.

Publication Top Notes:

DFT, QTAIM, and NBO studies on the trimeric interactions in the protrusion domain of a piscine betanodavirus
Citations: 11
Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice α-amylase/subtilisin inhibitor
Citations: 10
Organic and total mercury concentration in fish muscle and thermodynamic study of organic mercury extraction in fish protein
Citations: 9
A theoretical study on the characteristics of the intermolecular interactions in the active site of human androsterone sulphotransferase: DFT calculations of NQR and NMR
Citations: 8
Theoretical Study of Intermolecular Interactions between Critical Residues of Membrane Protein MraYAA and Promising Antibiotic Muraymycin D2
Citations: 6

 

 

 

 

Ms. Shrimanti Chakraborty | Computational Chemistry Award | Best Researcher Award

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Ms. Shrimanti Chakraborty | Computational Chemistry Award | Best Researcher Award

Ms. Shrimanti Chakraborty, Birla Institute of Technology, Mesra , India

Shrimanti Chakraborty is a dedicated aspiring research scientist in the field of Medicinal Chemistry. Currently pursuing a Master of Pharmacy in Pharmaceutical Chemistry at Birla Institute of Technology, Mesra, India, she is passionate about advancing pharmaceutical solutions that impact human health. With a solid academic foundation, she has contributed to research on green synthesis of nanoparticles and novel antimicrobial compounds. She has also gained valuable industry experience through internships and research projects, such as her work on molecular docking studies and drug discovery. As a dedicated student leader, Shrimanti holds various academic and extracurricular positions, contributing to her professional growth and development in scientific fields.

 

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Summary of Suitability for Award:

Shrimanti Chakraborty is a highly qualified and accomplished researcher with a strong track record in academic achievements, publications, and practical experience. Her research in medicinal chemistry, combined with her leadership skills and industry exposure, makes her an excellent candidate for the Best Researcher Award. Her contributions to the scientific community are poised to make a significant impact, showcasing her as an emerging leader in the field.

 

🎓Education:

Shrimanti Chakraborty completed her Bachelor of Pharmacy (BPharm) with 93.4% from Birla Institute of Technology, Mesra, in 2023. Currently, she is pursuing a Master of Pharmacy (MPharm) in Pharmaceutical Chemistry at the same institution, where she has secured an impressive 92.9%. Her academic foundation is strengthened by high achievements, including 94.75% in Higher Secondary and 94.8% in Matriculation, both from St. Joseph’s Convent, Chandannagar. Throughout her education, she has consistently displayed excellence in both theoretical knowledge and practical skills, focusing on pharmaceutical sciences, organic synthesis, and medicinal chemistry.

🏢Work Experience:

Shrimanti has gained invaluable professional experience through internships and industrial training. She worked at Dr. Reddy’s Laboratories, Hyderabad, contributing to clinical trial analysis and reporting. As part of the Khorana Program for Scholars, she interned at Purdue University, USA, under IUSSTF, gaining exposure to global pharmaceutical research. Additionally, Shrimanti participated in the Molecular Biology and Biochemistry Techniques program at IIT Kharagpur and Mendine Pharmaceuticals Pvt. Ltd. She is also involved in ongoing research projects, including her MPharm thesis on novel imidazole analogues. Her hands-on expertise includes computational modeling, molecular docking, and synthetic organic chemistry.

 

🏅Awards:

Shrimanti has earned recognition for her academic and professional achievements. She won the 1st prize along with a cash prize of INR 10,000 in the Flash Talk Competition at the International Symposium on Nucleic Acids Research by NIPER Kolkata. Her excellence in Mathematics ISC 2019 earned her rank 1, while in WIZ National Spell Bee 2014-15, she secured rank 2 and was honored with a cash prize. She also achieved rank 47 in the State Level Grand Finale of WIZ National Spell Bee. These accomplishments highlight her commitment to academic excellence, public speaking, and leadership in scientific endeavors.

 

🔬Research Focus:

Shrimanti’s research primarily focuses on Medicinal Chemistry, specifically in areas like molecular docking, drug design, and pharmacology. She has worked on green synthesis of iron/iron oxide nanoparticles, novel antimicrobial agents, and molecular dynamics. Her ongoing work includes imidazole analogues with potential antimicrobial activity, and phytoconstituents docking studies targeting Parkinson’s disease. She utilizes advanced computational techniques such as HTVS, AutoDock, Schrodinger, and Desmond for structure-based drug design. Her aim is to contribute to the development of innovative pharmaceutical solutions for treating chronic diseases and improving human health.

Publication Top Notes:

  1. Fundamental approaches of drug discovery
  2.  Comparative Molecular Docking Studies of Selected Phytoconstituents on the Dopamine D3 Receptor (PDB ID: 3PBL) as Potential Anti-Parkinson’s Agents

 Ahmed Hassan Bakheit | Computational Chemistry | Excellence in Research

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Dr. Ahmed Hassan Bakheit | Computational Chemistry | Excellence in Research

Doctorate at  King Saud University, Saudi Arabia

Dr. Ahmed H. Bakheit is a distinguished researcher and educator specializing in analytical chemistry and pharmaceutical sciences. His academic journey includes earning a Ph.D. in Chemistry from Al-Neelain University, Sudan, where he conducted groundbreaking research on the interaction of anticancer drugs with serum albumin and DNA using advanced spectroscopic and molecular modeling techniques. Currently based at King Saud University, Saudi Arabia, he serves as a Researcher in the Department of Pharmaceutical Chemistry, focusing on pharmaceutical quality control, bioinformatics, and computational chemistry.

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Dr. Ahmed H. Bakheit is affiliated with the College of Pharmacy in Riyadh, Saudi Arabia. His research has garnered significant attention with 2,353 citations across 1,548 documents, resulting in an h-index of 29. His publications span various aspects of analytical chemistry and pharmaceutical sciences, contributing substantially to these fields. Dr. Bakheit’s ORCID profile provides additional details about his academic and research outputs.

Education

Dr. Bakheit completed his academic training at Al-Neelain University, Sudan. He obtained his Ph.D. in Analytical Chemistry in 2023, building upon earlier accomplishments with an M.Sc. in 2007 and a B.Sc. (Honors) in 2001, both in Analytical Chemistry. His educational background equipped him with comprehensive knowledge in spectroscopic methods, computational chemistry, and pharmaceutical analysis, laying a solid foundation for his research career.

Research Focus

Dr. Bakheit’s research interests encompass a broad spectrum within analytical chemistry and pharmaceutical sciences. He specializes in analytical method development, computational chemistry in drug discovery, spectroscopic investigation of drug-protein interactions, and pharmaceutical quality control. His work aims to advance understanding and application of analytical techniques, contributing to drug development and enhancing therapeutic efficacy.

Professional Journey

Dr. Bakheit’s professional journey began as a Teaching Assistant at Al-Neelain University, Sudan, where he gradually advanced to become a Lecturer before joining King Saud University in 2011 as a Researcher. Throughout his career, he has imparted knowledge in analytical chemistry and instrumental analysis to undergraduate and graduate students while making significant strides in research, publication, and academic leadership.

Honors & Awards

Dr. Bakheit has been recognized for his academic excellence and research contributions, receiving undergraduate prizes from Al-Neelain University and accolades from the Sudan Institute for Natural Sciences. These honors underscore his dedication to advancing scientific knowledge and fostering innovation in analytical chemistry and pharmaceutical sciences.

Publications Noted & Contributions

Dr. Bakheit has authored numerous influential publications in renowned journals such as Future Medicinal Chemistry, Molecules, and Crystals. His research contributions span critical areas including drug-protein interactions, computational chemistry, pharmaceutical quality control, and spectroscopic analysis. His publications are pivotal in advancing understanding and application of analytical techniques in pharmaceutical sciences.

Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CL<sup>Pro</sup> and PL<sup>Pro</sup>) by Molecular Docking and Dynamic Simulation Studies

  • Published in Molecules, 2024
  • DOI: 10.3390/molecules29050998
  • Contributors: Saquib, Q.; Bakheit, A.H.; Ahmed, S.; Ansari, S.M.; Al-Salem, A.M.; Al-Khedhairy, A.A.

Ponatinib: A Comprehensive Drug Profile

  • Published in Profiles of Drug Substances, Excipients and Related Methodology, 2024
  • DOI: 10.1016/bs.podrm.2023.11.005
  • Contributors: Attwa, M.W.; Alkahtani, H.M.; El-Azab, A.S.; Abdel-Aziz, A.A.-M.; Abdelhameed, A.S.; Kadi, A.A.; Hassan, S.B.; Zeidan, D.W.; Bakheit, A.H.

Synthesis, Characterization, and Molecular Modeling of Novel 1,3,4-oxadiazole Derivatives of Mefenamic Acid

  • Published in Polish Journal of Chemical Technology, 2024
  • DOI: 10.2478/pjct-2024-0016
  • Contributors: Bhat, M.A.; Naglah, A.M.; Bakheit, A.H.; Al-Omar, M.A.

An Ultrafast UPLC–MS/MS Method for Characterizing the In Vitro Metabolic Stability of Acalabrutinib

  • Published in Molecules, 2023
  • DOI: 10.3390/molecules28207220
  • Contributors: Attwa, M.W.; Bakheit, A.H.; Abdelhameed, A.S.; Kadi, A.A.

Antiviral Activity of Some Benzo[g]quinazolines Against Coxsackievirus B4: Biological Screening and Docking Study

  • Published in Pharmacological Reports, 2023
  • DOI: 10.1007/s43440-023-00495-z
  • Contributors: Abuelizz, H.A.; Bakheit, A.H.; Marzouk, M.; El-Senousy, W.M.; Abdellatif, M.M.; Mostafa, G.A.E.; Saquib, Q.; Hassan, S.B.; Al-Salahi, R.

Research Timeline

Dr. Bakheit’s research career spans from his early academic roles as a Teaching Assistant and Lecturer at Al-Neelain University, Sudan, to his current position as a Researcher at King Saud University, Saudi Arabia. His timeline reflects continuous growth in research expertise and academic contributions in analytical chemistry and pharmaceutical sciences.

Collaborations and Projects

Dr. Bakheit actively collaborates with researchers nationally and internationally, engaging in interdisciplinary projects focused on drug development, spectroscopic analysis, and computational modeling. These collaborations enhance research outcomes and contribute to advancements in pharmaceutical sciences and analytical chemistry, addressing complex scientific challenges.

These paragraphs provide a detailed narrative of Dr. Ahmed H. Bakheit’s academic background, research impact, professional journey, and contributions to analytical chemistry and pharmaceutical sciences.