**Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics**

Editors

**Marco Tutone Anna Maria Almerico**

MDPI • Basel • Beijing • Wuhan • Barcelona • Belgrade • Manchester • Tokyo • Cluj • Tianjin

*Editors* Marco Tutone Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche University of Palermo Palermo Italy Anna Maria Almerico Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche University of Palermo Palermo Italy

*Editorial Office* MDPI St. Alban-Anlage 66 4052 Basel, Switzerland

This is a reprint of articles from the Special Issue published online in the open access journal *Molecules* (ISSN 1420-3049) (available at: www.mdpi.com/journal/molecules/special issues/comput appr drug dis des med chem bio).

For citation purposes, cite each article independently as indicated on the article page online and as indicated below:

LastName, A.A.; LastName, B.B.; LastName, C.C. Article Title. *Journal Name* **Year**, *Volume Number*, Page Range.

**ISBN 978-3-0365-2779-6 (Hbk) ISBN 978-3-0365-2778-9 (PDF)**

© 2021 by the authors. Articles in this book are Open Access and distributed under the Creative Commons Attribution (CC BY) license, which allows users to download, copy and build upon published articles, as long as the author and publisher are properly credited, which ensures maximum dissemination and a wider impact of our publications.

The book as a whole is distributed by MDPI under the terms and conditions of the Creative Commons license CC BY-NC-ND.

### **Contents**



Structural Impacts of Drug-Resistance Mutations Appearing in HIV-2 Protease Reprinted from: *Molecules* **2021**, *26*, 611, doi:10.3390/molecules26030611 . . . . . . . . . . . . . . **281**

#### **Shan-Ju Yeh, Jin-Fu Lin and Bor-Sen Chen**

Multiple-Molecule Drug Design Based on Systems Biology Approaches and Deep Neural Network to Mitigate Human Skin Aging Reprinted from: *Molecules* **2021**, *26*, 3178, doi:10.3390/molecules26113178 . . . . . . . . . . . . . . **307**


### **About the Editors**

#### **Marco Tutone**

Marco Tutone graduated from the University of Palermo, Italy, in Medicinal Chemistry and Pharmaceutical Technology with summa cum laude in 2001. He received a Ph.D. in Pharmaceutical Sciences from the University of Palermo, Italy, in 2006. From 2006 to 2008, he was a Post-doc research fellow funded by MIUR (Italian Ministry of University and Research) at the University of Palermo. In 2008, he was an Assistant Professor at the University of Palermo. He was a lecturer of Advanced Methodologies in Medicinal Chemistry, and currently, he is a lecturer of Advanced Medicinal Chemistry and Drug Design. In October 2019, he became an Associate Professor of Medicinal Chemistry at the University of Palermo. Marco Tutone is the owner of one international patent: US20210002238A1 "*Oxadiazole derivatives for the treatment of genetic diseases due to nonsense mutations*". The research activity of Marco Tutone was oriented to studies and applications of molecular modeling in the field of Medicinal Chemistry (Molecular Dynamics, QSAR and 3D-QSAR, Pharmacophore Modeling, Molecular Docking, HTVS of compounds with potential antiviral, antitumor, anti-protozoarian activity). In recent years, his activity has been also oriented to the study of substances of natural origins, such as the betalains. He was involved in the design, synthesis, and biological evaluation of compounds with activity at the CNS level, in particular, dopaminergic modulators. Since 2014, he has been involved in the study of translational readthrough-inducing drugs (TRIDs) within the FFC projects.

#### **Anna Maria Almerico**

Anna Maria Almerico graduated in chemistry with full marks and honors in 1977 at the University of Palermo. During her academic career, she has been a Visiting Professor at the School of Chemical Sciences, University of East Anglia (UK, 1983–1984), at the College of Pharmacy, Ohio State University (USA, 1986–1987) and at Masaryk University, Brno (Czech Republic, 1993). Currently, she is a Full Professor of Medicinal Chemistry in the Faculty of Pharmacy, University of Palermo. Her scientific interests are mainly devoted to the design and synthesis of new nitrogen heterocycles of biological interest. In particular, her most recent studies are devoted to the preparation and evaluation of the biological properties of compounds related to well known anticancer/antiviral/antiparasitic drugs.
