Jerwin
Quirante

Chemist & Researcher

Jerwin Quirante

About Me

Education

  • MS Chemistry, University of the Philippines Diliman (2024) | DOST-ASTHRDP Scholar
  • BS Chemistry, University of the Philippines Los Baños (2020) | DOST RA 7687 Scholar
  • Top 8, 2021 Philippine Chemist Licensure Exam

I am Jerwin, a University of the Philippines MS Chemistry graduate under the supervision of Dr. Ricky Nellas (Good ViBEs Lab) and Dr. Monissa Paderes (OSSC Lab). In my Master's Thesis, I worked on optimizing a virtual screening pipeline for designing compounds with potential antiviral activity against SARS-CoV-2. As one of the lead graduate students in a research project entitled “Technical Battle Against COVID-19,” I explored different nucleoside analogues as promising inhibitors of SARS-CoV-2 RNA-dependent RNA polymerase, the enzyme responsible for the viral replication of the said pathological agent.

We also modified the structure of naringenin to increase its lipophilicity, making it a potential inhibitor of the disruption of Spike-hACE2 interaction to prevent the virus from entering human cells. This comprehensive work extends to the organic synthesis of potential SARS-CoV-2 inhibitors within our established pipeline. Here, we successfully synthesized and characterized twenty naringenin derivatives and performed biological assays, leading to the identification of possible lead compounds against SARS-CoV-2.

Additionally, as a faculty member at the Institute of Chemistry, I actively mentor students, with a specific emphasis on designing drugs against neglected tropical diseases. Teaching and mentoring have enhanced my social and communication skills, as I was able to learn while teaching them the basic principles of computational chemistry and organic chemistry. While balancing teaching and research, I successfully completed my master’s degree in 2024 and was officially nominated by my home institute as the Most Outstanding MS graduate in our college. This honor recognizes students who excel in both academic and research fields and have demonstrated the ability to conduct independent research.

I was also given the opportunity to present our research at local and international conferences. By showcasing my work at these conferences, I realized that science brings global research perspectives into one room. On the other hand, it also highlights that not all sciences are created equally, particularly due to limitations in resources and facilities. As someone from the Philippines, I am keenly aware of these limitations, but I remain optimistic about the untapped potential of drug design and medicinal chemistry in my home country. This inspires me to contribute significantly to the betterment of my society by pursuing PhD studies abroad. After completing my PhD, I also plan to join academia, contributing to the preparation of future learners dedicated to advancing research in my country.

Research and Skills

Computational Chemistry

  • Molecular Dynamics
  • Molecular Docking
  • 3D QSAR
  • ADMET analysis

Medicinal Chemistry

  • Antimicrobial Design
  • Antiviral Drug Design

Organic
Synthesis

  • Catalysis
  • Lead Compound Development
  • Analog Development
  • AI/ML assisted synthesis

Publications

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Complementary Pocket and Network-Based Approach to Search for Spike Protein Allosteric Pocket Sites

ACS Omega, October 2023

COVID-19 is a persistent public health concern due to the emergence of more virulent and contagious variants resulting from mutations in the spike protein. The spike protein in newer variants, including Delta and Omicron, may be less sensitive to neutralizing antibodies and have a more favorable binding environment to the human ACE2 receptor. In the interest of identifying anti-COVID-19 allosteric drugs, a network-based approach based on coarse-grained molecular dynamics (CGMD) simulations, in complement to pocket-based analysis, is used to identify the possible allosteric pathways of the wild-type, Delta, and Omicron BA.1 spike proteins. Three pockets around 30 Å away from the spike−ACE2 interface are identified underneath the three receptor-binding domain (RBD) chains, which are potentially druggable due to favorable hydrophobicity and surface accessibility. Meanwhile, the network-based approach reveals intrinsic changes within the coupling between the three RBD chains, which could affect the overall communication between the spike−ACE2 interface active site and the three pockets, in particular between the stronger coupling between RBDA and RBDB for the wild type, versus the stronger coupling between RBDA and RBDC in Omicron BA.1. These results are to be used in subsequent drug discovery studies in targeting the spike protein allosterically as part of the search for COVID-19 drugs and as part of the toolbox against future pandemics.

  • SARS-CoV-2
  • Spike Protein

First Author: Ronny Cheng

Second Author: Jerwin Quirante

Co-Authors: Louise Erika Vargas & Abigael Gatchalian

Corresponding Author: Ricky Nellas

Citation: ACS omega, 8(48), pp.45313-45325

News: UP Chemists Identify "Achilles Heel" of COVID-19 Variants

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Virtual Screening and AI-Guided Synthesis of Potential Nucleoside Antivirals of SARS-CoV-2 Polymerase

Publication Under Peer Review (ongoing)

One of the desired protein targets in the discovery of potential antiviral drugs for COVID-19 is the RNA-dependent RNA polymerase (RdRp), the enzyme responsible for the viral replication process of SARS-CoV-2. In this study, nucleoside derivatives were explored due to the capability of this group of compounds to inhibit the RdRp by mimicking the binding of the substrate at the active site of the target enzyme. Molecular dynamics simulations, ensemble molecular docking studies, and 3D Quantitative Structure-Activity Relationship (3D-QSAR) analysis were employed to propose potential nucleoside drugs with enhanced binding energy and interactions with the RdRp’s probed pocket. The analysis revealed that the exocyclic amine of cytidine offered the most favorable site for the addition of a steric group. Consequently, several benzoyl groups were incorporated into the amine, improving the binding energy of the designed compounds toward the RdRp enzyme’s active site. MM-GBSA analysis confirms the 3D QSAR model prediction, showing that the Van der Waals energy contribution is the major factor in the enhancement of the binding energy of the proposed compounds. The use of AI-synthesis planning was also integrated into the virtual screening workflow to optimize the synthesis route of the proposed nucleoside derivatives, suggesting selective acylation of the exocyclic amine using NHS-DCC coupling. The drug design strategy employed in this study aims to provide a time-efficient framework for discovering antiviral drugs against COVID-19 and related coronaviruses.

  • Computer-Aided Drug Design
  • SARS-CoV-2 Polymerase

First Author: Jerwin Quirante

Second Author: Ronny Cheng

Corresponding Authors: Monissa Paderes & Ricky Nellas

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Future Working Title

Groundbreaking paper!

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First Author: Jerwin Quirante

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Teaching

List of Taught Courses

Institute of Chemistry, College of Science, University of the Philippines Diliman (2023-2024)

  • CHEM 154 - Physical Chemistry II (TA)
  • CHEM 101.2 - Organic Reactions and Instrumental Methods of Analysis Laboratory
  • CHEM 31 - Elementary Organic Chemistry Lecture
  • CHEM 31.1 - Elementary Organic Chemistry Laboratory
  • CHEM 16.1 - General Chemistry Laboratory
  • PACSIKLABAN COACH - Physical Chemistry Coach for the UP Diliman Team (Champion)
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